1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide

C18H23N3OS — CID 129331593

IUPAC1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide
SMILESCc1nc2c(s1)CCC[C@H]2CN(C)C(=O)c1cccn1C1CC1
InChIInChI=1S/C18H23N3OS/c1-12-19-17-13(5-3-7-16(17)23-12)11-20(2)18(22)15-6-4-10-21(15)14-8-9-14/h4,6,10,13-14H,3,5,7-9,11H2,1-2H3/t13-/m0/s1
InChIKeyJSCZXPHVNCPXSP-ZDUSSCGKSA-N
MW329.47 g/mol
LogP3.78
Rot. Bonds4

About 1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide

1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide (PubChem CID 129331593) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide
PubChem CID129331593
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide
SMILESCc1nc2c(s1)CCC[C@H]2CN(C)C(=O)c1cccn1C1CC1
InChIInChI=1S/C18H23N3OS/c1-12-19-17-13(5-3-7-16(17)23-12)11-20(2)18(22)15-6-4-10-21(15)14-8-9-14/h4,6,10,13-14H,3,5,7-9,11H2,1-2H3/t13-/m0/s1
InChIKeyJSCZXPHVNCPXSP-ZDUSSCGKSA-N
XLogP3.78
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide?
The IUPAC name of 1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide (CID 129331593) is 1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide is Cc1nc2c(s1)CCC[C@H]2CN(C)C(=O)c1cccn1C1CC1.
What is the InChIKey of 1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide?
The InChIKey is JSCZXPHVNCPXSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-12-19-17-13(5-3-7-16(17)23-12)11-20(2)18(22)15-6-4-10-21(15)14-8-9-14/h4,6,10,13-14H,3,5,7-9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide?
1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide has a molecular weight of 329.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 129331593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).