N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

C27H27N5O2S — CID 70685891

IUPACN-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2CC(N)CC[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIInChI=1S/C27H27N5O2S/c1-17-31-24(25(35-17)19-7-3-2-4-8-19)27(34)32-16-20(28)12-13-21(32)15-30-26(33)22-11-5-9-18-10-6-14-29-23(18)22/h2-11,14,20-21H,12-13,15-16,28H2,1H3,(H,30,33)/t20?,21-/m0/s1
InChIKeyCMEYWYAGTUKFKO-LBAQZLPGSA-N
MW485.61 g/mol
LogP4.03
Rot. Bonds5

About N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 70685891) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID70685891
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC NameN-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2CC(N)CC[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIInChI=1S/C27H27N5O2S/c1-17-31-24(25(35-17)19-7-3-2-4-8-19)27(34)32-16-20(28)12-13-21(32)15-30-26(33)22-11-5-9-18-10-6-14-29-23(18)22/h2-11,14,20-21H,12-13,15-16,28H2,1H3,(H,30,33)/t20?,21-/m0/s1
InChIKeyCMEYWYAGTUKFKO-LBAQZLPGSA-N
XLogP4.03
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 70685891) is N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is Cc1nc(C(=O)N2CC(N)CC[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1.
What is the InChIKey of N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is CMEYWYAGTUKFKO-LBAQZLPGSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-17-31-24(25(35-17)19-7-3-2-4-8-19)27(34)32-16-20(28)12-13-21(32)15-30-26(33)22-11-5-9-18-10-6-14-29-23(18)22/h2-11,14,20-21H,12-13,15-16,28H2,1H3,(H,30,33)/t20?,21-/m0/s1.
What are the key properties of N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 70685891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).