N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide

C21H18ClN5O3S — CID 43967912

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)N(Cc2cccnc2)c2nc3c(C)ccc(Cl)c3s2)nc(OC)n1
InChIInChI=1S/C21H18ClN5O3S/c1-12-6-7-14(22)18-17(12)26-21(31-18)27(11-13-5-4-8-23-10-13)19(28)15-9-16(29-2)25-20(24-15)30-3/h4-10H,11H2,1-3H3
InChIKeyGOJGUDMOIMZCOP-UHFFFAOYSA-N
MW455.93 g/mol
LogP4.31
Rot. Bonds6

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 43967912) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
PubChem CID43967912
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)N(Cc2cccnc2)c2nc3c(C)ccc(Cl)c3s2)nc(OC)n1
InChIInChI=1S/C21H18ClN5O3S/c1-12-6-7-14(22)18-17(12)26-21(31-18)27(11-13-5-4-8-23-10-13)19(28)15-9-16(29-2)25-20(24-15)30-3/h4-10H,11H2,1-3H3
InChIKeyGOJGUDMOIMZCOP-UHFFFAOYSA-N
XLogP4.31
TPSA90.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 16952609
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43967052
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966663
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967915
4-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 41019013
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
CID 41319240
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 43968196
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41117798
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967170
2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996119
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
CID 43995120
2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43967868

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide (CID 43967912) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide is COc1cc(C(=O)N(Cc2cccnc2)c2nc3c(C)ccc(Cl)c3s2)nc(OC)n1.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is GOJGUDMOIMZCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-12-6-7-14(22)18-17(12)26-21(31-18)27(11-13-5-4-8-23-10-13)19(28)15-9-16(29-2)25-20(24-15)30-3/h4-10H,11H2,1-3H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 455.93 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 43967912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).