N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide

C21H22FN5OS2 — CID 164928301

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3S)n2)C1
InChIInChI=1S/C21H22FN5OS2/c1-12-7-13(23)10-27(9-12)17-5-6-24-8-15(17)25-20(28)16-11-30-21(26-16)19-14(22)3-2-4-18(19)29/h2-6,8,11-13,29H,7,9-10,23H2,1H3,(H,25,28)/t12-,13+/m1/s1
InChIKeyQGXQRUPANFGELR-OLZOCXBDSA-N
MW443.57 g/mol
LogP4.06
Rot. Bonds4

About N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 164928301) has the molecular formula C21H22FN5OS2 and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID164928301
Molecular FormulaC21H22FN5OS2
Molecular Weight443.57 g/mol
Exact Mass443.12
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3S)n2)C1
InChIInChI=1S/C21H22FN5OS2/c1-12-7-13(23)10-27(9-12)17-5-6-24-8-15(17)25-20(28)16-11-30-21(26-16)19-14(22)3-2-4-18(19)29/h2-6,8,11-13,29H,7,9-10,23H2,1H3,(H,25,28)/t12-,13+/m1/s1
InChIKeyQGXQRUPANFGELR-OLZOCXBDSA-N
XLogP4.06
TPSA84.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74953869
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-3-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide
CID 118644365
N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 59455739
N-[4-(3-amino-4-fluoro-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 67500033
2-(2,6-difluorophenyl)-N-[4-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 143858623
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 59455700
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide
CID 169262299
3-(4-amino-2,6-difluorophenyl)-N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 169262346
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropylthieno[3,2-b]pyridine-5-carboxamide
CID 118644388
N-[3-(4-aminopiperidine-1-carbonyl)-4-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 177371019
4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoic acid
CID 169262239
N-[4-(3-amino-5-propylpiperidin-1-yl)-3-pyridinyl]-6-(2-fluoro-6-methylphenyl)pyridine-2-carboxamide;ethane;methanol
CID 143951592

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide (CID 164928301) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide is C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3S)n2)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QGXQRUPANFGELR-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H22FN5OS2/c1-12-7-13(23)10-27(9-12)17-5-6-24-8-15(17)25-20(28)16-11-30-21(26-16)19-14(22)3-2-4-18(19)29/h2-6,8,11-13,29H,7,9-10,23H2,1H3,(H,25,28)/t12-,13+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-6-sulfanylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 164928301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).