3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide

C25H45N9O4S2 — CID 166002181

IUPAC3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide
SMILESNC(=O)C(C(N)N)C(NCN[C@H]1CCCC[C@H]1N)NC1CC(C2CSC3C(=O)C=C(N4CCOCC4)OC32)NS1
InChIInChI=1S/C25H45N9O4S2/c26-14-3-1-2-4-15(14)30-12-31-25(20(23(27)28)24(29)36)32-18-9-16(33-40-18)13-11-39-22-17(35)10-19(38-21(13)22)34-5-7-37-8-6-34/h10,13-16,18,20-23,25,30-33H,1-9,11-12,26-28H2,(H2,29,36)/t13?,14-,15+,16?,18?,20?,21?,22?,25?/m1/s1
InChIKeyDVGLSVUPIFIACB-JPXYCQHGSA-N
MW599.83 g/mol
LogP-2.14
Rot. Bonds11

About 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide

3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide (PubChem CID 166002181) has the molecular formula C25H45N9O4S2 and a molecular weight of 599.83 g/mol. Its IUPAC name is 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide
PubChem CID166002181
Molecular FormulaC25H45N9O4S2
Molecular Weight599.83 g/mol
Exact Mass599.30
IUPAC Name3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide
SMILESNC(=O)C(C(N)N)C(NCN[C@H]1CCCC[C@H]1N)NC1CC(C2CSC3C(=O)C=C(N4CCOCC4)OC32)NS1
InChIInChI=1S/C25H45N9O4S2/c26-14-3-1-2-4-15(14)30-12-31-25(20(23(27)28)24(29)36)32-18-9-16(33-40-18)13-11-39-22-17(35)10-19(38-21(13)22)34-5-7-37-8-6-34/h10,13-16,18,20-23,25,30-33H,1-9,11-12,26-28H2,(H2,29,36)/t13?,14-,15+,16?,18?,20?,21?,22?,25?/m1/s1
InChIKeyDVGLSVUPIFIACB-JPXYCQHGSA-N
XLogP-2.14
TPSA208.04 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.83
LogP ≤ 5-2.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide with MolForge

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Related Compounds

3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide
CID 167712265
3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide
CID 167712274
6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-2,3-dihydro-1H-indol-5-yl]amino]piperidine-3-carboxamide
CID 146656883
[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
CID 166002157
[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
CID 166002103
[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
CID 166002178
trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine
CID 140772508
2-(2-hydroxyphenyl)-6-morpholin-4-ylpyran-3,4-dione
CID 67812607
trans-(1S,2S)-2-(2-amino-3-morpholin-4-ylpropyl)cyclohexan-1-amine;hydrochloride
CID 129307500
N-(2-aminocycloheptyl)morpholine-4-sulfonamide
CID 63258708
N-[2-(hydroxymethyl)cyclohexyl]morpholine-4-carboxamide
CID 103721884
N-(4-morpholin-4-ylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 85133638

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide?
The IUPAC name of 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide (CID 166002181) is 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide?
The canonical SMILES for 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide is NC(=O)C(C(N)N)C(NCN[C@H]1CCCC[C@H]1N)NC1CC(C2CSC3C(=O)C=C(N4CCOCC4)OC32)NS1.
What is the InChIKey of 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide?
The InChIKey is DVGLSVUPIFIACB-JPXYCQHGSA-N. The full InChI is InChI=1S/C25H45N9O4S2/c26-14-3-1-2-4-15(14)30-12-31-25(20(23(27)28)24(29)36)32-18-9-16(33-40-18)13-11-39-22-17(35)10-19(38-21(13)22)34-5-7-37-8-6-34/h10,13-16,18,20-23,25,30-33H,1-9,11-12,26-28H2,(H2,29,36)/t13?,14-,15+,16?,18?,20?,21?,22?,25?/m1/s1.
What are the key properties of 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide?
3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide has a molecular weight of 599.83 g/mol, XLogP of -2.14, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]pyran-3-yl)-1,2-thiazolidin-5-yl]amino]methyl]propanamide is sourced from PubChem (CID 166002181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).