N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

C23H32N4O3S2 — CID 17454590

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c(C)n1
InChIInChI=1S/C23H32N4O3S2/c1-16-9-10-19(15-21(16)32(29,30)27-13-7-5-6-8-14-27)26-22(28)12-11-20-17(2)24-23(31-4)25-18(20)3/h9-10,15H,5-8,11-14H2,1-4H3,(H,26,28)
InChIKeyWBEQPDGKUMRCDY-UHFFFAOYSA-N
MW476.67 g/mol
LogP4.26
Rot. Bonds7

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (PubChem CID 17454590) has the molecular formula C23H32N4O3S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
PubChem CID17454590
Molecular FormulaC23H32N4O3S2
Molecular Weight476.67 g/mol
Exact Mass476.19
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c(C)n1
InChIInChI=1S/C23H32N4O3S2/c1-16-9-10-19(15-21(16)32(29,30)27-13-7-5-6-8-14-27)26-22(28)12-11-20-17(2)24-23(31-4)25-18(20)3/h9-10,15H,5-8,11-14H2,1-4H3,(H,26,28)
InChIKeyWBEQPDGKUMRCDY-UHFFFAOYSA-N
XLogP4.26
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 31009962
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 33181815
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylpropanamide
CID 31009711
4-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 55383406
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 24501895
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-pyrazol-1-ylpropanamide
CID 86979931
3-(3-methoxyphenyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 34367905
2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
CID 4849397
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 134012902

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (CID 17454590) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c(C)n1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The InChIKey is WBEQPDGKUMRCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S2/c1-16-9-10-19(15-21(16)32(29,30)27-13-7-5-6-8-14-27)26-22(28)12-11-20-17(2)24-23(31-4)25-18(20)3/h9-10,15H,5-8,11-14H2,1-4H3,(H,26,28).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide has a molecular weight of 476.67 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is sourced from PubChem (CID 17454590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).