N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide

C21H30N4O4S2 — CID 4050762

IUPACN-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2ncn(CC(=O)NC3CCCCCC3)c(=O)c2c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H30N4O4S2/c1-15-19(31(28,29)25-11-7-4-8-12-25)18-20(30-15)22-14-24(21(18)27)13-17(26)23-16-9-5-2-3-6-10-16/h14,16H,2-13H2,1H3,(H,23,26)
InChIKeyVBLFJDARBXIPTN-UHFFFAOYSA-N
MW466.63 g/mol
LogP2.78
Rot. Bonds5

About N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 4050762) has the molecular formula C21H30N4O4S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID4050762
Molecular FormulaC21H30N4O4S2
Molecular Weight466.63 g/mol
Exact Mass466.17
IUPAC NameN-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2ncn(CC(=O)NC3CCCCCC3)c(=O)c2c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H30N4O4S2/c1-15-19(31(28,29)25-11-7-4-8-12-25)18-20(30-15)22-14-24(21(18)27)13-17(26)23-16-9-5-2-3-6-10-16/h14,16H,2-13H2,1H3,(H,23,26)
InChIKeyVBLFJDARBXIPTN-UHFFFAOYSA-N
XLogP2.78
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 5128720
N-butyl-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4137612
2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 126478883
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 98460613
N-cyclopentyl-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7749205
3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 22427184
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 5166999
N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4059269
3-[2-(cyclopropylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 45395953
N-cyclooctyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195211
ethyl 1-[2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
CID 5322557
N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 3531571

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 4050762) is N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1sc2ncn(CC(=O)NC3CCCCCC3)c(=O)c2c1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is VBLFJDARBXIPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S2/c1-15-19(31(28,29)25-11-7-4-8-12-25)18-20(30-15)22-14-24(21(18)27)13-17(26)23-16-9-5-2-3-6-10-16/h14,16H,2-13H2,1H3,(H,23,26).
What are the key properties of N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 466.63 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 4050762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).