(3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide

C17H18ClN5OS — CID 94526893

IUPAC(3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide
SMILESN#Cc1c(Cl)nsc1NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C17H18ClN5OS/c18-15-14(8-19)17(25-22-15)21-9-11-3-5-13(6-4-11)23-7-1-2-12(10-23)16(20)24/h3-6,12,21H,1-2,7,9-10H2,(H2,20,24)/t12-/m0/s1
InChIKeyLDNQUGWNSKERJT-LBPRGKRZSA-N
MW375.89 g/mol
LogP2.98
Rot. Bonds5

About (3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide

(3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 94526893) has the molecular formula C17H18ClN5OS and a molecular weight of 375.89 g/mol. Its IUPAC name is (3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide
PubChem CID94526893
Molecular FormulaC17H18ClN5OS
Molecular Weight375.89 g/mol
Exact Mass375.09
IUPAC Name(3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide
SMILESN#Cc1c(Cl)nsc1NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C17H18ClN5OS/c18-15-14(8-19)17(25-22-15)21-9-11-3-5-13(6-4-11)23-7-1-2-12(10-23)16(20)24/h3-6,12,21H,1-2,7,9-10H2,(H2,20,24)/t12-/m0/s1
InChIKeyLDNQUGWNSKERJT-LBPRGKRZSA-N
XLogP2.98
TPSA95.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide
CID 94173719
3-chloro-5-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1,2-thiazole-4-carbonitrile
CID 56796844
1-[4-[[(4-chlorobenzoyl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 47064463
1-[4-(aminomethyl)phenyl]piperidine-3-carboxamide
CID 43188147
(3R)-1-[4-(methanesulfonamidomethyl)phenyl]piperidine-3-carboxamide
CID 94640128
N-[[4-(3-carbamoylpiperidin-1-yl)phenyl]methyl]-1H-indazole-3-carboxamide
CID 170858740
(3R)-1-[4-[[(5-methylfuran-2-carbonyl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 94632476
1-[4-[(furan-2-carbonylamino)methyl]phenyl]piperidine-3-carboxamide
CID 56797802
1-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 47069872
(3S)-1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]piperidine-3-carboxamide
CID 94531394
1-[4-[[(4-fluorophenyl)carbamoylamino]methyl]phenyl]piperidine-3-carboxamide
CID 47062453
3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile
CID 71884722

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide (CID 94526893) is (3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide is N#Cc1c(Cl)nsc1NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1.
What is the InChIKey of (3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide?
The InChIKey is LDNQUGWNSKERJT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClN5OS/c18-15-14(8-19)17(25-22-15)21-9-11-3-5-13(6-4-11)23-7-1-2-12(10-23)16(20)24/h3-6,12,21H,1-2,7,9-10H2,(H2,20,24)/t12-/m0/s1.
What are the key properties of (3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide?
(3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 375.89 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 94526893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).