[(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium

C28H32N5O4S2+ — CID 161187152

IUPAC[(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium
SMILESNC(=O)c1ncc(N[C@H]2CCCC[C@H]2[NH3+])cc1Cc1cscc1-c1coc2c(=O)cc(N3CCOCC3)sc12
InChIInChI=1S/C28H31N5O4S2/c29-21-3-1-2-4-22(21)32-18-10-16(25(28(30)35)31-12-18)9-17-14-38-15-20(17)19-13-37-26-23(34)11-24(39-27(19)26)33-5-7-36-8-6-33/h10-15,21-22,32H,1-9,29H2,(H2,30,35)/p+1/t21-,22+/m1/s1
InChIKeyUTFQVAIVLTXAIL-YADHBBJMSA-O
MW566.73 g/mol
LogP3.47
Rot. Bonds7

About [(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium

[(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium (PubChem CID 161187152) has the molecular formula C28H32N5O4S2+ and a molecular weight of 566.73 g/mol. Its IUPAC name is [(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium.

Molecular Properties

Compound Name[(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium
PubChem CID161187152
Molecular FormulaC28H32N5O4S2+
Molecular Weight566.73 g/mol
Exact Mass566.19
IUPAC Name[(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium
SMILESNC(=O)c1ncc(N[C@H]2CCCC[C@H]2[NH3+])cc1Cc1cscc1-c1coc2c(=O)cc(N3CCOCC3)sc12
InChIInChI=1S/C28H31N5O4S2/c29-21-3-1-2-4-22(21)32-18-10-16(25(28(30)35)31-12-18)9-17-14-38-15-20(17)19-13-37-26-23(34)11-24(39-27(19)26)33-5-7-36-8-6-33/h10-15,21-22,32H,1-9,29H2,(H2,30,35)/p+1/t21-,22+/m1/s1
InChIKeyUTFQVAIVLTXAIL-YADHBBJMSA-O
XLogP3.47
TPSA138.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium
CID 159940763
[(1R,2S)-2-[[6-carbamoyl-5-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1,2-thiazol-3-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[6-carbamoyl-5-[[2-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[6-carbamoyl-5-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-thiazol-3-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium;5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]pyridine-2-carboxamide;5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[2-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-5-yl]amino]pyridine-2-carboxamide
CID 167555344
5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide
CID 167595864
5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide
CID 146656923
[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
CID 159571927
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
CID 146656816
[(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
CID 152794180
[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
CID 146900585
6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide
CID 162300442
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 158898844
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,2-thiazol-3-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 167582106
6-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1,3-thiazol-5-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 158193574

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium?
The IUPAC name of [(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium (CID 161187152) is [(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium.
What is the SMILES notation for [(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium?
The canonical SMILES for [(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium is NC(=O)c1ncc(N[C@H]2CCCC[C@H]2[NH3+])cc1Cc1cscc1-c1coc2c(=O)cc(N3CCOCC3)sc12.
What is the InChIKey of [(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium?
The InChIKey is UTFQVAIVLTXAIL-YADHBBJMSA-O. The full InChI is InChI=1S/C28H31N5O4S2/c29-21-3-1-2-4-22(21)32-18-10-16(25(28(30)35)31-12-18)9-17-14-38-15-20(17)19-13-37-26-23(34)11-24(39-27(19)26)33-5-7-36-8-6-33/h10-15,21-22,32H,1-9,29H2,(H2,30,35)/p+1/t21-,22+/m1/s1.
What are the key properties of [(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium?
[(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium has a molecular weight of 566.73 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium is sourced from PubChem (CID 161187152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).