(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide

C14H18FN5OS — CID 94669729

IUPAC(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide
SMILESCC(C)[C@H](Sc1nnnn1-c1cccc(F)c1)C(=O)N(C)C
InChIInChI=1S/C14H18FN5OS/c1-9(2)12(13(21)19(3)4)22-14-16-17-18-20(14)11-7-5-6-10(15)8-11/h5-9,12H,1-4H3/t12-/m0/s1
InChIKeyFWTBMFHSDFBTAN-LBPRGKRZSA-N
MW323.40 g/mol
LogP2.01
Rot. Bonds5

About (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide

(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide (PubChem CID 94669729) has the molecular formula C14H18FN5OS and a molecular weight of 323.40 g/mol. Its IUPAC name is (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide
PubChem CID94669729
Molecular FormulaC14H18FN5OS
Molecular Weight323.40 g/mol
Exact Mass323.12
IUPAC Name(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide
SMILESCC(C)[C@H](Sc1nnnn1-c1cccc(F)c1)C(=O)N(C)C
InChIInChI=1S/C14H18FN5OS/c1-9(2)12(13(21)19(3)4)22-14-16-17-18-20(14)11-7-5-6-10(15)8-11/h5-9,12H,1-4H3/t12-/m0/s1
InChIKeyFWTBMFHSDFBTAN-LBPRGKRZSA-N
XLogP2.01
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
CID 8860177
(2S)-N-cyclopropyl-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7562963
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
N-(4-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 18776191
N-(3,4-difluorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500453
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7802002
N,N,3-trimethyl-2-(1-methyltetrazol-5-yl)sulfanylbutanamide
CID 47080270
N-(3-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 46619617
(2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide
CID 8537183
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40794893
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7801982
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
CID 51210202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide (CID 94669729) is (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide is CC(C)[C@H](Sc1nnnn1-c1cccc(F)c1)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide?
The InChIKey is FWTBMFHSDFBTAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18FN5OS/c1-9(2)12(13(21)19(3)4)22-14-16-17-18-20(14)11-7-5-6-10(15)8-11/h5-9,12H,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide?
(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide has a molecular weight of 323.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide is sourced from PubChem (CID 94669729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).