(2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide

C23H31N7O2S — CID 42068831

IUPAC(2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
SMILESCCN(C(=O)[C@H](C)Sc1nnnn1-c1c(C)n(C)n(-c2ccccc2)c1=O)C1CCCCC1
InChIInChI=1S/C23H31N7O2S/c1-5-28(18-12-8-6-9-13-18)21(31)17(3)33-23-24-25-26-29(23)20-16(2)27(4)30(22(20)32)19-14-10-7-11-15-19/h7,10-11,14-15,17-18H,5-6,8-9,12-13H2,1-4H3/t17-/m0/s1
InChIKeyGKFVCPYXCNPITQ-KRWDZBQOSA-N
MW469.62 g/mol
LogP3.12
Rot. Bonds7

About (2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide

(2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide (PubChem CID 42068831) has the molecular formula C23H31N7O2S and a molecular weight of 469.62 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
PubChem CID42068831
Molecular FormulaC23H31N7O2S
Molecular Weight469.62 g/mol
Exact Mass469.23
IUPAC Name(2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
SMILESCCN(C(=O)[C@H](C)Sc1nnnn1-c1c(C)n(C)n(-c2ccccc2)c1=O)C1CCCCC1
InChIInChI=1S/C23H31N7O2S/c1-5-28(18-12-8-6-9-13-18)21(31)17(3)33-23-24-25-26-29(23)20-16(2)27(4)30(22(20)32)19-14-10-7-11-15-19/h7,10-11,14-15,17-18H,5-6,8-9,12-13H2,1-4H3/t17-/m0/s1
InChIKeyGKFVCPYXCNPITQ-KRWDZBQOSA-N
XLogP3.12
TPSA90.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17482680
1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
CID 42923545
(2S)-N-cyclohexyl-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895545
(2R)-N-cyclohexyl-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895544
6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 55463317
1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 167971654
(2R)-N-cyclohexyl-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethylpropanamide
CID 7988544
4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 166219590
1,5-dimethyl-4-[5-[(2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17416334
1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17429266
1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
CID 18225511
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide (CID 42068831) is (2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide is CCN(C(=O)[C@H](C)Sc1nnnn1-c1c(C)n(C)n(-c2ccccc2)c1=O)C1CCCCC1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide?
The InChIKey is GKFVCPYXCNPITQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N7O2S/c1-5-28(18-12-8-6-9-13-18)21(31)17(3)33-23-24-25-26-29(23)20-16(2)27(4)30(22(20)32)19-14-10-7-11-15-19/h7,10-11,14-15,17-18H,5-6,8-9,12-13H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide?
(2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide has a molecular weight of 469.62 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide is sourced from PubChem (CID 42068831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).