N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide

C21H29N5O2S — CID 16570709

IUPACN-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(Sc1nnnn1C1CCCCC1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H29N5O2S/c1-14(29-20-23-24-25-26(20)17-8-6-5-7-9-17)18(27)15-10-12-16(13-11-15)22-19(28)21(2,3)4/h10-14,17H,5-9H2,1-4H3,(H,22,28)
InChIKeyYVLSXBNZFJIAMR-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.53
Rot. Bonds6

About N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide

N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 16570709) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide
PubChem CID16570709
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(Sc1nnnn1C1CCCCC1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H29N5O2S/c1-14(29-20-23-24-25-26(20)17-8-6-5-7-9-17)18(27)15-10-12-16(13-11-15)22-19(28)21(2,3)4/h10-14,17H,5-9H2,1-4H3,(H,22,28)
InChIKeyYVLSXBNZFJIAMR-UHFFFAOYSA-N
XLogP4.53
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(2R)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]butanamide
CID 25499681
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
CID 55441518
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
CID 16570689
(2S)-N-(4-acetamidophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 27096067
2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide
CID 46805667
N-[4-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
CID 42915823
(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 25437973
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51258543
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-cyclopropylpropanamide
CID 26012514
N-[4-[(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 9457484
N-(3-chloro-4-methoxyphenyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 24519135
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2,4-difluorophenyl)propanamide
CID 51244912

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide (CID 16570709) is N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide is CC(Sc1nnnn1C1CCCCC1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is YVLSXBNZFJIAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-14(29-20-23-24-25-26(20)17-8-6-5-7-9-17)18(27)15-10-12-16(13-11-15)22-19(28)21(2,3)4/h10-14,17H,5-9H2,1-4H3,(H,22,28).
What are the key properties of N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide?
N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 415.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 16570709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).