N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide

C29H38N8O2S2 — CID 167122187

IUPACN-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCN(Cc2cccc(SNC3CCN(c4nc5c(N6CCOCC6)ncnc5s4)CC3)c2)C1
InChIInChI=1S/C29H38N8O2S2/c1-2-25(38)32-23-6-4-10-35(19-23)18-21-5-3-7-24(17-21)41-34-22-8-11-37(12-9-22)29-33-26-27(30-20-31-28(26)40-29)36-13-15-39-16-14-36/h2-3,5,7,17,20,22-23,34H,1,4,6,8-16,18-19H2,(H,32,38)/t23-/m1/s1
InChIKeyDHKMKHBUUYQPCI-HSZRJFAPSA-N
MW594.81 g/mol
LogP3.46
Rot. Bonds9

About N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide

N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide (PubChem CID 167122187) has the molecular formula C29H38N8O2S2 and a molecular weight of 594.81 g/mol. Its IUPAC name is N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide
PubChem CID167122187
Molecular FormulaC29H38N8O2S2
Molecular Weight594.81 g/mol
Exact Mass594.26
IUPAC NameN-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCN(Cc2cccc(SNC3CCN(c4nc5c(N6CCOCC6)ncnc5s4)CC3)c2)C1
InChIInChI=1S/C29H38N8O2S2/c1-2-25(38)32-23-6-4-10-35(19-23)18-21-5-3-7-24(17-21)41-34-22-8-11-37(12-9-22)29-33-26-27(30-20-31-28(26)40-29)36-13-15-39-16-14-36/h2-3,5,7,17,20,22-23,34H,1,4,6,8-16,18-19H2,(H,32,38)/t23-/m1/s1
InChIKeyDHKMKHBUUYQPCI-HSZRJFAPSA-N
XLogP3.46
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.81
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide with MolForge

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Related Compounds

N-[1-(7-morpholin-4-yl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 164539052
3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide
CID 174225623
N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide
CID 172556632
ethane;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)pyrrolidin-1-yl]methyl]pyridine-2-carboxamide
CID 170592841
N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 174225594
N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide
CID 171431491
[(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid
CID 174225567
N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide
CID 56941430
1-benzyl-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]pyrrolidin-3-amine
CID 166097327
N-(1-benzylpiperidin-4-yl)-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
CID 117088638
N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 167122217
N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide
CID 154988957

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide (CID 167122187) is N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCCN(Cc2cccc(SNC3CCN(c4nc5c(N6CCOCC6)ncnc5s4)CC3)c2)C1.
What is the InChIKey of N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide?
The InChIKey is DHKMKHBUUYQPCI-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H38N8O2S2/c1-2-25(38)32-23-6-4-10-35(19-23)18-21-5-3-7-24(17-21)41-34-22-8-11-37(12-9-22)29-33-26-27(30-20-31-28(26)40-29)36-13-15-39-16-14-36/h2-3,5,7,17,20,22-23,34H,1,4,6,8-16,18-19H2,(H,32,38)/t23-/m1/s1.
What are the key properties of N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide?
N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide has a molecular weight of 594.81 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 167122187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).