N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

C23H28N4OS — CID 3563935

IUPACN-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NC1CCCCCC1
InChIInChI=1S/C23H28N4OS/c28-22(25-20-10-4-1-2-5-11-20)18-29-17-19-16-24-27(21-12-6-3-7-13-21)23(19)26-14-8-9-15-26/h3,6-9,12-16,20H,1-2,4-5,10-11,17-18H2,(H,25,28)
InChIKeyBUQCVSCIHNIESR-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.74
Rot. Bonds7

About N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 3563935) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID3563935
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC NameN-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NC1CCCCCC1
InChIInChI=1S/C23H28N4OS/c28-22(25-20-10-4-1-2-5-11-20)18-29-17-19-16-24-27(21-12-6-3-7-13-21)23(19)26-14-8-9-15-26/h3,6-9,12-16,20H,1-2,4-5,10-11,17-18H2,(H,25,28)
InChIKeyBUQCVSCIHNIESR-UHFFFAOYSA-N
XLogP4.74
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 22511695
2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 4259938
2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 22511699
N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
CID 22511709
2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid
CID 53212716
N-cycloheptyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 20915402
N-cyclopentyl-2-phenacylsulfanylacetamide
CID 126798493
1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 3245934
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
CID 98475761
N-cyclohexyl-3-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882160
N-cyclooctyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4265490
N-cycloheptyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977665

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 3563935) is N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is BUQCVSCIHNIESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c28-22(25-20-10-4-1-2-5-11-20)18-29-17-19-16-24-27(21-12-6-3-7-13-21)23(19)26-14-8-9-15-26/h3,6-9,12-16,20H,1-2,4-5,10-11,17-18H2,(H,25,28).
What are the key properties of N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 408.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 3563935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).