N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C18H21N5OS — CID 135137542

IUPACN-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC[C@H](c3cc4ncccc4[nH]3)C2)s1
InChIInChI=1S/C18H21N5OS/c1-12(24)21-18-20-9-14(25-18)11-23-7-3-4-13(10-23)16-8-17-15(22-16)5-2-6-19-17/h2,5-6,8-9,13,22H,3-4,7,10-11H2,1H3,(H,20,21,24)/t13-/m0/s1
InChIKeyDWDMNSNXIGRGJE-ZDUSSCGKSA-N
MW355.47 g/mol
LogP3.36
Rot. Bonds4

About N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 135137542) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID135137542
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC[C@H](c3cc4ncccc4[nH]3)C2)s1
InChIInChI=1S/C18H21N5OS/c1-12(24)21-18-20-9-14(25-18)11-23-7-3-4-13(10-23)16-8-17-15(22-16)5-2-6-19-17/h2,5-6,8-9,13,22H,3-4,7,10-11H2,1H3,(H,20,21,24)/t13-/m0/s1
InChIKeyDWDMNSNXIGRGJE-ZDUSSCGKSA-N
XLogP3.36
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 135137542) is N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC[C@H](c3cc4ncccc4[nH]3)C2)s1.
What is the InChIKey of N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is DWDMNSNXIGRGJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-12(24)21-18-20-9-14(25-18)11-23-7-3-4-13(10-23)16-8-17-15(22-16)5-2-6-19-17/h2,5-6,8-9,13,22H,3-4,7,10-11H2,1H3,(H,20,21,24)/t13-/m0/s1.
What are the key properties of N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 355.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 135137542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).