(3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine

C16H19N5S — CID 147240180

IUPAC(3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine
SMILESCN[C@H]1CCCN(c2ccnc3[nH]cc(-c4cnsc4)c23)C1
InChIInChI=1S/C16H19N5S/c1-17-12-3-2-6-21(9-12)14-4-5-18-16-15(14)13(8-19-16)11-7-20-22-10-11/h4-5,7-8,10,12,17H,2-3,6,9H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyCKPNYQZEVSDPAZ-LBPRGKRZSA-N
MW313.43 g/mol
LogP2.87
Rot. Bonds3

About (3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine

(3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine (PubChem CID 147240180) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is (3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine
PubChem CID147240180
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name(3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine
SMILESCN[C@H]1CCCN(c2ccnc3[nH]cc(-c4cnsc4)c23)C1
InChIInChI=1S/C16H19N5S/c1-17-12-3-2-6-21(9-12)14-4-5-18-16-15(14)13(8-19-16)11-7-20-22-10-11/h4-5,7-8,10,12,17H,2-3,6,9H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyCKPNYQZEVSDPAZ-LBPRGKRZSA-N
XLogP2.87
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
Pyrrolopyrimidine, 13h
CID 11996315
Pyrrolopyrimidine, 13a
CID 11996316
Pyrrolopyrimidine, 13c
CID 11996779
1'-Methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[indoline-3,4'-piperidine]
CID 24971382
1-[4-Methyl-1-(Methylsulfonyl)piperidin-4-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973424
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339437
1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339438
1-Cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
CID 58395044
N-(2-methyl-4-(2-(pyrrolidin-1-yl)ethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 16046217

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine?
The IUPAC name of (3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine (CID 147240180) is (3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine.
What is the SMILES notation for (3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine?
The canonical SMILES for (3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine is CN[C@H]1CCCN(c2ccnc3[nH]cc(-c4cnsc4)c23)C1.
What is the InChIKey of (3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine?
The InChIKey is CKPNYQZEVSDPAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N5S/c1-17-12-3-2-6-21(9-12)14-4-5-18-16-15(14)13(8-19-16)11-7-20-22-10-11/h4-5,7-8,10,12,17H,2-3,6,9H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine?
(3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine has a molecular weight of 313.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1-[3-(1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine is sourced from PubChem (CID 147240180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).