3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide

C25H27ClN6O2S — CID 175867074

IUPAC3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)N1CCN(c2cnc(C(N)=O)c(-c3nc(-c4ccccc4Cl)cs3)c2)CC1
InChIInChI=1S/C25H27ClN6O2S/c1-30-8-4-7-21(30)25(34)32-11-9-31(10-12-32)16-13-18(22(23(27)33)28-14-16)24-29-20(15-35-24)17-5-2-3-6-19(17)26/h2-3,5-6,13-15,21H,4,7-12H2,1H3,(H2,27,33)/t21-/m0/s1
InChIKeyYKYQRNNTMNSPFZ-NRFANRHFSA-N
MW511.05 g/mol
LogP3.37
Rot. Bonds5

About 3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide

3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 175867074) has the molecular formula C25H27ClN6O2S and a molecular weight of 511.05 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID175867074
Molecular FormulaC25H27ClN6O2S
Molecular Weight511.05 g/mol
Exact Mass510.16
IUPAC Name3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)N1CCN(c2cnc(C(N)=O)c(-c3nc(-c4ccccc4Cl)cs3)c2)CC1
InChIInChI=1S/C25H27ClN6O2S/c1-30-8-4-7-21(30)25(34)32-11-9-31(10-12-32)16-13-18(22(23(27)33)28-14-16)24-29-20(15-35-24)17-5-2-3-6-19(17)26/h2-3,5-6,13-15,21H,4,7-12H2,1H3,(H2,27,33)/t21-/m0/s1
InChIKeyYKYQRNNTMNSPFZ-NRFANRHFSA-N
XLogP3.37
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.05
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of 3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide (CID 175867074) is 3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide is CN1CCC[C@H]1C(=O)N1CCN(c2cnc(C(N)=O)c(-c3nc(-c4ccccc4Cl)cs3)c2)CC1.
What is the InChIKey of 3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is YKYQRNNTMNSPFZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27ClN6O2S/c1-30-8-4-7-21(30)25(34)32-11-9-31(10-12-32)16-13-18(22(23(27)33)28-14-16)24-29-20(15-35-24)17-5-2-3-6-19(17)26/h2-3,5-6,13-15,21H,4,7-12H2,1H3,(H2,27,33)/t21-/m0/s1.
What are the key properties of 3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide?
3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 511.05 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 175867074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).