2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide

C18H23N5O4S2 — CID 135482498

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIInChI=1S/C18H23N5O4S2/c19-15-11-16(24)22-18(21-15)28-12-17(25)20-13-6-5-7-14(10-13)29(26,27)23-8-3-1-2-4-9-23/h5-7,10-11H,1-4,8-9,12H2,(H,20,25)(H3,19,21,22,24)
InChIKeyZWXBOVGLMRSCAJ-UHFFFAOYSA-N
MW437.55 g/mol
LogP1.65
Rot. Bonds6

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide (PubChem CID 135482498) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
PubChem CID135482498
Molecular FormulaC18H23N5O4S2
Molecular Weight437.55 g/mol
Exact Mass437.12
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIInChI=1S/C18H23N5O4S2/c19-15-11-16(24)22-18(21-15)28-12-17(25)20-13-6-5-7-14(10-13)29(26,27)23-8-3-1-2-4-9-23/h5-7,10-11H,1-4,8-9,12H2,(H,20,25)(H3,19,21,22,24)
InChIKeyZWXBOVGLMRSCAJ-UHFFFAOYSA-N
XLogP1.65
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 135413939
N-{4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)(phenyl)sulfamoyl]phenyl}acetamide
CID 2965080
N,N-diethyl-3-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzene-1-sulfonamide
CID 3529995
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 135424357
2-[(4-hydroxy-6-methyl-2-pyrimidinyl)thio]-N-[4-(1-piperidinylsulfonyl)phenyl]acetamide
CID 135406349
2-(4-Hydroxy-pyrimidin-2-ylsulfanyl)-N-[4-(morpholine-4-sulfonyl)-phenyl]-acetamide
CID 3184608
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 3363635
N-(4-{[(2Z)-2-({[4-(acetylamino)phenyl]sulfonyl}imino)-1,3-thiazolidin-3-yl]sulfonyl}phenyl)acetamide
CID 9555291
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride
CID 16196839
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 135423638
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464841
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 135471894

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide (CID 135482498) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
The InChIKey is ZWXBOVGLMRSCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c19-15-11-16(24)22-18(21-15)28-12-17(25)20-13-6-5-7-14(10-13)29(26,27)23-8-3-1-2-4-9-23/h5-7,10-11H,1-4,8-9,12H2,(H,20,25)(H3,19,21,22,24).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide has a molecular weight of 437.55 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 135482498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).