(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone

C17H23N5OS — CID 27046494

IUPAC(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCC(C)(C)n1nnnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C17H23N5OS/c1-17(2,3)22-16(18-19-20-22)24-14(13-9-5-4-6-10-13)15(23)21-11-7-8-12-21/h4-6,9-10,14H,7-8,11-12H2,1-3H3/t14-/m1/s1
InChIKeyTUSCSIFFPASKNC-CQSZACIVSA-N
MW345.47 g/mol
LogP2.88
Rot. Bonds4

About (2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone

(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 27046494) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID27046494
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCC(C)(C)n1nnnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C17H23N5OS/c1-17(2,3)22-16(18-19-20-22)24-14(13-9-5-4-6-10-13)15(23)21-11-7-8-12-21/h4-6,9-10,14H,7-8,11-12H2,1-3H3/t14-/m1/s1
InChIKeyTUSCSIFFPASKNC-CQSZACIVSA-N
XLogP2.88
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46647295
(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7736862
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46673073
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7702693
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 78811996
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 42886339
(2R)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334103
1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
CID 42923545
(2S)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41061712
(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-morpholin-4-yl-2-phenylethanone
CID 9208040
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7698603
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7698608

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone (CID 27046494) is (2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone is CC(C)(C)n1nnnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of (2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is TUSCSIFFPASKNC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-17(2,3)22-16(18-19-20-22)24-14(13-9-5-4-6-10-13)15(23)21-11-7-8-12-21/h4-6,9-10,14H,7-8,11-12H2,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone?
(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 345.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 27046494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).