N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide

C16H21N5OS — CID 17418381

IUPACN-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide
SMILESCC(C)C(Sc1nnnn1C1CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C16H21N5OS/c1-11(2)14(15(22)17-10-12-6-4-3-5-7-12)23-16-18-19-20-21(16)13-8-9-13/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,22)
InChIKeyXCMSZAYKGFNUOT-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.44
Rot. Bonds7

About N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide

N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide (PubChem CID 17418381) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide.

Molecular Properties

Compound NameN-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide
PubChem CID17418381
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC NameN-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide
SMILESCC(C)C(Sc1nnnn1C1CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C16H21N5OS/c1-11(2)14(15(22)17-10-12-6-4-3-5-7-12)23-16-18-19-20-21(16)13-8-9-13/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,22)
InChIKeyXCMSZAYKGFNUOT-UHFFFAOYSA-N
XLogP2.44
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9261962
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(2,6-dimethyl-piperidin-1-yl)-ethanone
CID 654690
2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2096429
N-Benzyl-2-(1-butyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3212943
2-((1-methyl-1H-tetrazol-5-yl)thio)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4875437
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 9439245
N-[1-(4-bromophenyl)propyl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 16301828
2-(1-methyltetrazol-5-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4878952
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 9505208
N-[1-(2-bromophenyl)ethyl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 16296769
N-Benzyl-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 649791
N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2091512

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide?
The IUPAC name of N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide (CID 17418381) is N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide.
What is the SMILES notation for N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide?
The canonical SMILES for N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide is CC(C)C(Sc1nnnn1C1CC1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide?
The InChIKey is XCMSZAYKGFNUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-11(2)14(15(22)17-10-12-6-4-3-5-7-12)23-16-18-19-20-21(16)13-8-9-13/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,22).
What are the key properties of N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide?
N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide has a molecular weight of 331.44 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide is sourced from PubChem (CID 17418381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).