(2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

C19H18N6OS2 — CID 8020095

IUPAC(2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)[C@H](C)Sc4nnnn4C)cc3)sc2c1
InChIInChI=1S/C19H18N6OS2/c1-11-4-9-15-16(10-11)28-18(21-15)13-5-7-14(8-6-13)20-17(26)12(2)27-19-22-23-24-25(19)3/h4-10,12H,1-3H3,(H,20,26)/t12-/m0/s1
InChIKeyRJPKZIMKWAYVSX-LBPRGKRZSA-N
MW410.53 g/mol
LogP3.91
Rot. Bonds5

About (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

(2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 8020095) has the molecular formula C19H18N6OS2 and a molecular weight of 410.53 g/mol. Its IUPAC name is (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID8020095
Molecular FormulaC19H18N6OS2
Molecular Weight410.53 g/mol
Exact Mass410.10
IUPAC Name(2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)[C@H](C)Sc4nnnn4C)cc3)sc2c1
InChIInChI=1S/C19H18N6OS2/c1-11-4-9-15-16(10-11)28-18(21-15)13-5-7-14(8-6-13)20-17(26)12(2)27-19-22-23-24-25(19)3/h4-10,12H,1-3H3,(H,20,26)/t12-/m0/s1
InChIKeyRJPKZIMKWAYVSX-LBPRGKRZSA-N
XLogP3.91
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2355886
2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 24589907
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4803701
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 112786193
2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 19533316
2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 42885729
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4553833
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108531006
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 8020095) is (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)Sc4nnnn4C)cc3)sc2c1.
What is the InChIKey of (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is RJPKZIMKWAYVSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N6OS2/c1-11-4-9-15-16(10-11)28-18(21-15)13-5-7-14(8-6-13)20-17(26)12(2)27-19-22-23-24-25(19)3/h4-10,12H,1-3H3,(H,20,26)/t12-/m0/s1.
What are the key properties of (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
(2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 410.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 8020095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).