N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide

C23H21N3O2S2 — CID 41318797

IUPACN-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1ccc(SCCC(=O)N(Cc2cccnc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H21N3O2S2/c1-28-18-8-10-19(11-9-18)29-14-12-22(27)26(16-17-5-4-13-24-15-17)23-25-20-6-2-3-7-21(20)30-23/h2-11,13,15H,12,14,16H2,1H3
InChIKeyQRIZVXRQOCSGIT-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.42
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide

N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 41318797) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
PubChem CID41318797
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1ccc(SCCC(=O)N(Cc2cccnc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H21N3O2S2/c1-28-18-8-10-19(11-9-18)29-14-12-22(27)26(16-17-5-4-13-24-15-17)23-25-20-6-2-3-7-21(20)30-23/h2-11,13,15H,12,14,16H2,1H3
InChIKeyQRIZVXRQOCSGIT-UHFFFAOYSA-N
XLogP5.42
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 16813081
N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117654
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41086678
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318836
N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320942
N-(1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 7597482
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319065
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319042
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319090
N-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966667
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41318933
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967194

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide (CID 41318797) is N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide is COc1ccc(SCCC(=O)N(Cc2cccnc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is QRIZVXRQOCSGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-28-18-8-10-19(11-9-18)29-14-12-22(27)26(16-17-5-4-13-24-15-17)23-25-20-6-2-3-7-21(20)30-23/h2-11,13,15H,12,14,16H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 435.57 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 41318797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).