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

C21H28FN5OS — CID 156735077

IUPACN-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4ccncc4F)s3)CC2)C1
InChIInChI=1S/C21H28FN5OS/c1-15-3-2-8-27(14-15)17-5-9-26(10-6-17)21-25-13-19(29-21)20(28)24-11-16-4-7-23-12-18(16)22/h4,7,12-13,15,17H,2-3,5-6,8-11,14H2,1H3,(H,24,28)/t15-/m1/s1
InChIKeySNHFCNFUGHCTCV-OAHLLOKOSA-N
MW417.55 g/mol
LogP3.31
Rot. Bonds5

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

N-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 156735077) has the molecular formula C21H28FN5OS and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID156735077
Molecular FormulaC21H28FN5OS
Molecular Weight417.55 g/mol
Exact Mass417.20
IUPAC NameN-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4ccncc4F)s3)CC2)C1
InChIInChI=1S/C21H28FN5OS/c1-15-3-2-8-27(14-15)17-5-9-26(10-6-17)21-25-13-19(29-21)20(28)24-11-16-4-7-23-12-18(16)22/h4,7,12-13,15,17H,2-3,5-6,8-11,14H2,1H3,(H,24,28)/t15-/m1/s1
InChIKeySNHFCNFUGHCTCV-OAHLLOKOSA-N
XLogP3.31
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (CID 156735077) is N-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is C[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4ccncc4F)s3)CC2)C1.
What is the InChIKey of N-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is SNHFCNFUGHCTCV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28FN5OS/c1-15-3-2-8-27(14-15)17-5-9-26(10-6-17)21-25-13-19(29-21)20(28)24-11-16-4-7-23-12-18(16)22/h4,7,12-13,15,17H,2-3,5-6,8-11,14H2,1H3,(H,24,28)/t15-/m1/s1.
What are the key properties of N-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
N-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156735077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).