(3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide

C23H24N4O2S — CID 51950778

IUPAC(3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(NC(=O)[C@H]2CCCN(c3nc4ccccc4s3)C2)c1)C1CC1
InChIInChI=1S/C23H24N4O2S/c28-21(15-10-11-15)24-17-6-3-7-18(13-17)25-22(29)16-5-4-12-27(14-16)23-26-19-8-1-2-9-20(19)30-23/h1-3,6-9,13,15-16H,4-5,10-12,14H2,(H,24,28)(H,25,29)/t16-/m0/s1
InChIKeyABQWTKMASCQNLL-INIZCTEOSA-N
MW420.54 g/mol
LogP4.50
Rot. Bonds5

About (3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide

(3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide (PubChem CID 51950778) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide
PubChem CID51950778
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(NC(=O)[C@H]2CCCN(c3nc4ccccc4s3)C2)c1)C1CC1
InChIInChI=1S/C23H24N4O2S/c28-21(15-10-11-15)24-17-6-3-7-18(13-17)25-22(29)16-5-4-12-27(14-16)23-26-19-8-1-2-9-20(19)30-23/h1-3,6-9,13,15-16H,4-5,10-12,14H2,(H,24,28)(H,25,29)/t16-/m0/s1
InChIKeyABQWTKMASCQNLL-INIZCTEOSA-N
XLogP4.50
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(4-amino-3,5-dichlorophenyl)-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 97018001
1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 90610037
1-(1,3-benzothiazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-3-carboxamide
CID 90609916
methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate
CID 90610013
1-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethoxy)phenyl]piperidine-3-carboxamide
CID 42961937
1-(1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 90610044
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 90610219
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylphenyl)piperidine-3-carboxamide
CID 90611939
(3R)-1-(1,3-benzothiazol-2-yl)-N-(4-oxo-1H-pyridin-3-yl)piperidine-3-carboxamide
CID 94461774
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
1-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 90610057
N-[3-(methanesulfonamido)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90612054

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide (CID 51950778) is (3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide is O=C(Nc1cccc(NC(=O)[C@H]2CCCN(c3nc4ccccc4s3)C2)c1)C1CC1.
What is the InChIKey of (3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide?
The InChIKey is ABQWTKMASCQNLL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O2S/c28-21(15-10-11-15)24-17-6-3-7-18(13-17)25-22(29)16-5-4-12-27(14-16)23-26-19-8-1-2-9-20(19)30-23/h1-3,6-9,13,15-16H,4-5,10-12,14H2,(H,24,28)(H,25,29)/t16-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide?
(3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 51950778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).