2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide

C24H25ClN4O3S — CID 139899862

IUPAC2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1N(C(=O)NC1C2CCC(C2)C1CO)c1nc2ccc(C(N)=O)cc2s1
InChIInChI=1S/C24H25ClN4O3S/c1-12-3-2-4-17(25)21(12)29(23(32)28-20-14-6-5-13(9-14)16(20)11-30)24-27-18-8-7-15(22(26)31)10-19(18)33-24/h2-4,7-8,10,13-14,16,20,30H,5-6,9,11H2,1H3,(H2,26,31)(H,28,32)
InChIKeyOLXZNGJATNVNKE-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.61
Rot. Bonds5

About 2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide

2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide (PubChem CID 139899862) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide
PubChem CID139899862
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Name2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1N(C(=O)NC1C2CCC(C2)C1CO)c1nc2ccc(C(N)=O)cc2s1
InChIInChI=1S/C24H25ClN4O3S/c1-12-3-2-4-17(25)21(12)29(23(32)28-20-14-6-5-13(9-14)16(20)11-30)24-27-18-8-7-15(22(26)31)10-19(18)33-24/h2-4,7-8,10,13-14,16,20,30H,5-6,9,11H2,1H3,(H2,26,31)(H,28,32)
InChIKeyOLXZNGJATNVNKE-UHFFFAOYSA-N
XLogP4.61
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide (CID 139899862) is 2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1N(C(=O)NC1C2CCC(C2)C1CO)c1nc2ccc(C(N)=O)cc2s1.
What is the InChIKey of 2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is OLXZNGJATNVNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-12-3-2-4-17(25)21(12)29(23(32)28-20-14-6-5-13(9-14)16(20)11-30)24-27-18-8-7-15(22(26)31)10-19(18)33-24/h2-4,7-8,10,13-14,16,20,30H,5-6,9,11H2,1H3,(H2,26,31)(H,28,32).
What are the key properties of 2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide?
2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 485.01 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-N-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methylanilino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 139899862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).