(5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one

C16H20N4OS — CID 125420235

IUPAC(5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one
SMILESO=C1CC[C@@H](Nc2ncnc3sc4c(c23)CCCC4)CCN1
InChIInChI=1S/C16H20N4OS/c21-13-6-5-10(7-8-17-13)20-15-14-11-3-1-2-4-12(11)22-16(14)19-9-18-15/h9-10H,1-8H2,(H,17,21)(H,18,19,20)/t10-/m1/s1
InChIKeyNCKXZMSGUDFCAR-SNVBAGLBSA-N
MW316.43 g/mol
LogP2.65
Rot. Bonds2

About (5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one

(5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one (PubChem CID 125420235) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one.

Molecular Properties

Compound Name(5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one
PubChem CID125420235
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one
SMILESO=C1CC[C@@H](Nc2ncnc3sc4c(c23)CCCC4)CCN1
InChIInChI=1S/C16H20N4OS/c21-13-6-5-10(7-8-17-13)20-15-14-11-3-1-2-4-12(11)22-16(14)19-9-18-15/h9-10H,1-8H2,(H,17,21)(H,18,19,20)/t10-/m1/s1
InChIKeyNCKXZMSGUDFCAR-SNVBAGLBSA-N
XLogP2.65
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 41142352
hydroxy-dimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium
CID 123609082
N-(1-ethylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8566000
N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44636201
5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 133406929
5-[(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]piperidin-2-one
CID 133286073
N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 22182426
4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;hydroxy-dimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium
CID 158592466
(7R)-7-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 95617591
5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 133453450
4-N-methyl-4-N-(oxan-4-yl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;oxan-4-one
CID 158057346
1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 89136816

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one?
The IUPAC name of (5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one (CID 125420235) is (5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one.
What is the SMILES notation for (5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one?
The canonical SMILES for (5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one is O=C1CC[C@@H](Nc2ncnc3sc4c(c23)CCCC4)CCN1.
What is the InChIKey of (5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one?
The InChIKey is NCKXZMSGUDFCAR-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N4OS/c21-13-6-5-10(7-8-17-13)20-15-14-11-3-1-2-4-12(11)22-16(14)19-9-18-15/h9-10H,1-8H2,(H,17,21)(H,18,19,20)/t10-/m1/s1.
What are the key properties of (5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one?
(5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one has a molecular weight of 316.43 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one is sourced from PubChem (CID 125420235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).