N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide

C21H27ClN4O2S — CID 156735216

IUPACN-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3ncc(C(=O)Nc4cc(Cl)ccc4O)s3)CC2)C1
InChIInChI=1S/C21H27ClN4O2S/c1-14-3-2-8-26(13-14)16-6-9-25(10-7-16)21-23-12-19(29-21)20(28)24-17-11-15(22)4-5-18(17)27/h4-5,11-12,14,16,27H,2-3,6-10,13H2,1H3,(H,24,28)/t14-/m1/s1
InChIKeySTTXTBWAQJHCME-CQSZACIVSA-N
MW434.99 g/mol
LogP4.46
Rot. Bonds4

About N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide

N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 156735216) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID156735216
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3ncc(C(=O)Nc4cc(Cl)ccc4O)s3)CC2)C1
InChIInChI=1S/C21H27ClN4O2S/c1-14-3-2-8-26(13-14)16-6-9-25(10-7-16)21-23-12-19(29-21)20(28)24-17-11-15(22)4-5-18(17)27/h4-5,11-12,14,16,27H,2-3,6-10,13H2,1H3,(H,24,28)/t14-/m1/s1
InChIKeySTTXTBWAQJHCME-CQSZACIVSA-N
XLogP4.46
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

US20240000767, Example 97
CID 156735120
N-(5-chloro-2-hydroxyphenyl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 133522700
N-(5-chloro-2-methoxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 168099551
N-(5-chloro-2-hydroxyphenyl)-2-ethyl-1,3-thiazole-5-carboxamide
CID 47429710
2-[acetyl(propan-2-yl)amino]-N-(5-chloro-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 49653148
2-[acetyl(2-methylpropyl)amino]-N-(5-chloro-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 49653547
4-N-(5-chloro-2-hydroxyphenyl)-1-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
CID 60486326
[4-(2-Hydroxyphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone
CID 75381123
N-(5-chloro-2-hydroxyphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84563682
1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 120897788
1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 120904917
1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
CID 120904918

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (CID 156735216) is N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is C[C@@H]1CCCN(C2CCN(c3ncc(C(=O)Nc4cc(Cl)ccc4O)s3)CC2)C1.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is STTXTBWAQJHCME-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-14-3-2-8-26(13-14)16-6-9-25(10-7-16)21-23-12-19(29-21)20(28)24-17-11-15(22)4-5-18(17)27/h4-5,11-12,14,16,27H,2-3,6-10,13H2,1H3,(H,24,28)/t14-/m1/s1.
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 434.99 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156735216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).