2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide

C25H33F2N5O2S — CID 162435001

IUPAC2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCC[C@@H](OCC4CCC4)C3)CC2)s1
InChIInChI=1S/C25H33F2N5O2S/c26-18-11-21(27)22(28-12-18)13-29-24(33)23-14-30-25(35-23)31-9-6-19(7-10-31)32-8-2-5-20(15-32)34-16-17-3-1-4-17/h11-12,14,17,19-20H,1-10,13,15-16H2,(H,29,33)/t20-/m1/s1
InChIKeyJLGCDTMMQVNEKF-HXUWFJFHSA-N
MW505.64 g/mol
LogP4.00
Rot. Bonds8

About 2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide

2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 162435001) has the molecular formula C25H33F2N5O2S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID162435001
Molecular FormulaC25H33F2N5O2S
Molecular Weight505.64 g/mol
Exact Mass505.23
IUPAC Name2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCC[C@@H](OCC4CCC4)C3)CC2)s1
InChIInChI=1S/C25H33F2N5O2S/c26-18-11-21(27)22(28-12-18)13-29-24(33)23-14-30-25(35-23)31-9-6-19(7-10-31)32-8-2-5-20(15-32)34-16-17-3-1-4-17/h11-12,14,17,19-20H,1-10,13,15-16H2,(H,29,33)/t20-/m1/s1
InChIKeyJLGCDTMMQVNEKF-HXUWFJFHSA-N
XLogP4.00
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,5-difluoro-2-pyridinyl)methyl]-4-ethyl-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 156735061
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 156735206
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(4-piperidin-1-ylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 156735184
N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazole-5-carboxamide
CID 166933429
N-[(3,5-difluoro-2-pyridinyl)methyl]-5-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-oxazole-4-carboxamide
CID 162435038
methyl 2-[4-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 80571616
methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate
CID 80571298
(Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide
CID 156735147
methyl 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazole-5-carboxylate
CID 80572590
2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 63168560
CID 89267413
CID 89267413
methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate
CID 80572894

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide (CID 162435001) is 2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide is O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCC[C@@H](OCC4CCC4)C3)CC2)s1.
What is the InChIKey of 2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is JLGCDTMMQVNEKF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33F2N5O2S/c26-18-11-21(27)22(28-12-18)13-29-24(33)23-14-30-25(35-23)31-9-6-19(7-10-31)32-8-2-5-20(15-32)34-16-17-3-1-4-17/h11-12,14,17,19-20H,1-10,13,15-16H2,(H,29,33)/t20-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide?
2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162435001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).