(2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide

C17H16BrF2N7OS — CID 166456667

IUPAC(2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
SMILESCn1nnc(-c2ccc([C@@H](C(=O)Nc3nnc(Br)s3)[C@H]3CCC(F)(F)C3)cc2)n1
InChIInChI=1S/C17H16BrF2N7OS/c1-27-25-13(22-26-27)10-4-2-9(3-5-10)12(11-6-7-17(19,20)8-11)14(28)21-16-24-23-15(18)29-16/h2-5,11-12H,6-8H2,1H3,(H,21,24,28)/t11-,12+/m0/s1
InChIKeyIZKDHKSXRAIHNI-NWDGAFQWSA-N
MW484.33 g/mol
LogP3.65
Rot. Bonds5

About (2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide

(2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide (PubChem CID 166456667) has the molecular formula C17H16BrF2N7OS and a molecular weight of 484.33 g/mol. Its IUPAC name is (2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name(2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
PubChem CID166456667
Molecular FormulaC17H16BrF2N7OS
Molecular Weight484.33 g/mol
Exact Mass483.03
IUPAC Name(2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
SMILESCn1nnc(-c2ccc([C@@H](C(=O)Nc3nnc(Br)s3)[C@H]3CCC(F)(F)C3)cc2)n1
InChIInChI=1S/C17H16BrF2N7OS/c1-27-25-13(22-26-27)10-4-2-9(3-5-10)12(11-6-7-17(19,20)8-11)14(28)21-16-24-23-15(18)29-16/h2-5,11-12H,6-8H2,1H3,(H,21,24,28)/t11-,12+/m0/s1
InChIKeyIZKDHKSXRAIHNI-NWDGAFQWSA-N
XLogP3.65
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide?
The IUPAC name of (2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide (CID 166456667) is (2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide.
What is the SMILES notation for (2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide?
The canonical SMILES for (2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide is Cn1nnc(-c2ccc([C@@H](C(=O)Nc3nnc(Br)s3)[C@H]3CCC(F)(F)C3)cc2)n1.
What is the InChIKey of (2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide?
The InChIKey is IZKDHKSXRAIHNI-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H16BrF2N7OS/c1-27-25-13(22-26-27)10-4-2-9(3-5-10)12(11-6-7-17(19,20)8-11)14(28)21-16-24-23-15(18)29-16/h2-5,11-12H,6-8H2,1H3,(H,21,24,28)/t11-,12+/m0/s1.
What are the key properties of (2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide?
(2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide has a molecular weight of 484.33 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 166456667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).