N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide

C18H18ClN5OS — CID 122184229

IUPACN-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide
SMILESCCC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2cccnc2)c(Cl)c1
InChIInChI=1S/C18H18ClN5OS/c1-2-4-15(24-17(25)18-21-7-8-26-18)12-9-14(19)16(22-10-12)23-13-5-3-6-20-11-13/h3,5-11,15H,2,4H2,1H3,(H,22,23)(H,24,25)/t15-/m1/s1
InChIKeyDEASRRJCWRFJGS-OAHLLOKOSA-N
MW387.90 g/mol
LogP4.60
Rot. Bonds7

About N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide

N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide (PubChem CID 122184229) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide
PubChem CID122184229
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC NameN-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide
SMILESCCC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2cccnc2)c(Cl)c1
InChIInChI=1S/C18H18ClN5OS/c1-2-4-15(24-17(25)18-21-7-8-26-18)12-9-14(19)16(22-10-12)23-13-5-3-6-20-11-13/h3,5-11,15H,2,4H2,1H3,(H,22,23)(H,24,25)/t15-/m1/s1
InChIKeyDEASRRJCWRFJGS-OAHLLOKOSA-N
XLogP4.60
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide (CID 122184229) is N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide is CCC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2cccnc2)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide?
The InChIKey is DEASRRJCWRFJGS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-2-4-15(24-17(25)18-21-7-8-26-18)12-9-14(19)16(22-10-12)23-13-5-3-6-20-11-13/h3,5-11,15H,2,4H2,1H3,(H,22,23)(H,24,25)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide?
N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide has a molecular weight of 387.90 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-chloro-6-(pyridin-3-ylamino)-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 122184229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).