N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide

C33H27ClN4O4S2 — CID 23889414

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCOc1cc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C33H27ClN4O4S2/c1-40-28-15-22(16-29(41-2)31(28)42-3)24-17-26(20-7-5-4-6-8-20)36-32(25(24)18-35)43-14-13-30(39)38-33-37-27(19-44-33)21-9-11-23(34)12-10-21/h4-12,15-17,19H,13-14H2,1-3H3,(H,37,38,39)
InChIKeyUGHORECUUSUBAD-UHFFFAOYSA-N
MW643.19 g/mol
LogP8.21
Rot. Bonds11

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide (PubChem CID 23889414) has the molecular formula C33H27ClN4O4S2 and a molecular weight of 643.19 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
PubChem CID23889414
Molecular FormulaC33H27ClN4O4S2
Molecular Weight643.19 g/mol
Exact Mass642.12
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCOc1cc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C33H27ClN4O4S2/c1-40-28-15-22(16-29(41-2)31(28)42-3)24-17-26(20-7-5-4-6-8-20)36-32(25(24)18-35)43-14-13-30(39)38-33-37-27(19-44-33)21-9-11-23(34)12-10-21/h4-12,15-17,19H,13-14H2,1-3H3,(H,37,38,39)
InChIKeyUGHORECUUSUBAD-UHFFFAOYSA-N
XLogP8.21
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.19
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Related Compounds

3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23775315
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 23917236
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23775195
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23917269
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 23746017
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 23833028
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanamide
CID 21233197
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 46497838
3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 23833182
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 23775235
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 23861546

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide (CID 23889414) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide is COc1cc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c2C#N)cc(OC)c1OC.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is UGHORECUUSUBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN4O4S2/c1-40-28-15-22(16-29(41-2)31(28)42-3)24-17-26(20-7-5-4-6-8-20)36-32(25(24)18-35)43-14-13-30(39)38-33-37-27(19-44-33)21-9-11-23(34)12-10-21/h4-12,15-17,19H,13-14H2,1-3H3,(H,37,38,39).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 643.19 g/mol, XLogP of 8.21, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 23889414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).