N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide

C21H24N6OS — CID 118644307

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc3sc(C4CC4)nc3n2)C1
InChIInChI=1S/C21H24N6OS/c1-12-8-14(22)11-27(10-12)17-6-7-23-9-16(17)25-20(28)15-4-5-18-19(24-15)26-21(29-18)13-2-3-13/h4-7,9,12-14H,2-3,8,10-11,22H2,1H3,(H,25,28)/t12-,14+/m1/s1
InChIKeyFKRKSBUXNGZCII-OCCSQVGLSA-N
MW408.53 g/mol
LogP3.39
Rot. Bonds4

About N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide (PubChem CID 118644307) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide
PubChem CID118644307
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc3sc(C4CC4)nc3n2)C1
InChIInChI=1S/C21H24N6OS/c1-12-8-14(22)11-27(10-12)17-6-7-23-9-16(17)25-20(28)15-4-5-18-19(24-15)26-21(29-18)13-2-3-13/h4-7,9,12-14H,2-3,8,10-11,22H2,1H3,(H,25,28)/t12-,14+/m1/s1
InChIKeyFKRKSBUXNGZCII-OCCSQVGLSA-N
XLogP3.39
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide (CID 118644307) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide is C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc3sc(C4CC4)nc3n2)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide?
The InChIKey is FKRKSBUXNGZCII-OCCSQVGLSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-12-8-14(22)11-27(10-12)17-6-7-23-9-16(17)25-20(28)15-4-5-18-19(24-15)26-21(29-18)13-2-3-13/h4-7,9,12-14H,2-3,8,10-11,22H2,1H3,(H,25,28)/t12-,14+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 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-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 118644307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).