(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide

C22H27N5OS — CID 7534634

IUPAC(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESCc1ccc(-n2nnnc2S[C@H](C)C(=O)N[C@H](C)CCc2ccccc2)cc1C
InChIInChI=1S/C22H27N5OS/c1-15-10-13-20(14-16(15)2)27-22(24-25-26-27)29-18(4)21(28)23-17(3)11-12-19-8-6-5-7-9-19/h5-10,13-14,17-18H,11-12H2,1-4H3,(H,23,28)/t17-,18-/m1/s1
InChIKeyKNBPYHVUJMWESN-QZTJIDSGSA-N
MW409.56 g/mol
LogP3.90
Rot. Bonds8

About (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide

(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide (PubChem CID 7534634) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
PubChem CID7534634
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESCc1ccc(-n2nnnc2S[C@H](C)C(=O)N[C@H](C)CCc2ccccc2)cc1C
InChIInChI=1S/C22H27N5OS/c1-15-10-13-20(14-16(15)2)27-22(24-25-26-27)29-18(4)21(28)23-17(3)11-12-19-8-6-5-7-9-19/h5-10,13-14,17-18H,11-12H2,1-4H3,(H,23,28)/t17-,18-/m1/s1
InChIKeyKNBPYHVUJMWESN-QZTJIDSGSA-N
XLogP3.90
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7352243
(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 9002573
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234344
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide
CID 8725573
(2S)-N-(2-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382865
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234652
N-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500620
(2R)-N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7661558
(2R)-N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382922
(2S)-N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382921
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 9382876
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7534488

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The IUPAC name of (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide (CID 7534634) is (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide is Cc1ccc(-n2nnnc2S[C@H](C)C(=O)N[C@H](C)CCc2ccccc2)cc1C.
What is the InChIKey of (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The InChIKey is KNBPYHVUJMWESN-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-15-10-13-20(14-16(15)2)27-22(24-25-26-27)29-18(4)21(28)23-17(3)11-12-19-8-6-5-7-9-19/h5-10,13-14,17-18H,11-12H2,1-4H3,(H,23,28)/t17-,18-/m1/s1.
What are the key properties of (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide has a molecular weight of 409.56 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 7534634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).