2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide

C20H20N4O2S — CID 22634499

IUPAC2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)NC3CC3)sc2c1
InChIInChI=1S/C20H20N4O2S/c1-11-4-3-5-12(2)17(11)23-18(25)13-6-9-15-16(10-13)27-20(22-15)24-19(26)21-14-7-8-14/h3-6,9-10,14H,7-8H2,1-2H3,(H,23,25)(H2,21,22,24,26)
InChIKeyYWUBCCKDVWOJRH-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.45
Rot. Bonds4

About 2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide

2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634499) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID22634499
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)NC3CC3)sc2c1
InChIInChI=1S/C20H20N4O2S/c1-11-4-3-5-12(2)17(11)23-18(25)13-6-9-15-16(10-13)27-20(22-15)24-19(26)21-14-7-8-14/h3-6,9-10,14H,7-8H2,1-2H3,(H,23,25)(H2,21,22,24,26)
InChIKeyYWUBCCKDVWOJRH-UHFFFAOYSA-N
XLogP4.45
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634499) is 2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide is Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)NC3CC3)sc2c1.
What is the InChIKey of 2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is YWUBCCKDVWOJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-11-4-3-5-12(2)17(11)23-18(25)13-6-9-15-16(10-13)27-20(22-15)24-19(26)21-14-7-8-14/h3-6,9-10,14H,7-8H2,1-2H3,(H,23,25)(H2,21,22,24,26).
What are the key properties of 2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide?
2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).