N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

C17H21N5OS — CID 176678146

IUPACN-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESO=C(NCC1CCCN1)C1=CN(c2ccnc3[nH]ccc23)CCS1
InChIInChI=1S/C17H21N5OS/c23-17(21-10-12-2-1-5-18-12)15-11-22(8-9-24-15)14-4-7-20-16-13(14)3-6-19-16/h3-4,6-7,11-12,18H,1-2,5,8-10H2,(H,19,20)(H,21,23)
InChIKeyCYBMMXFJFMOWSG-UHFFFAOYSA-N
MW343.46 g/mol
LogP1.83
Rot. Bonds4

About N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (PubChem CID 176678146) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.

Molecular Properties

Compound NameN-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
PubChem CID176678146
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC NameN-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESO=C(NCC1CCCN1)C1=CN(c2ccnc3[nH]ccc23)CCS1
InChIInChI=1S/C17H21N5OS/c23-17(21-10-12-2-1-5-18-12)15-11-22(8-9-24-15)14-4-7-20-16-13(14)3-6-19-16/h3-4,6-7,11-12,18H,1-2,5,8-10H2,(H,19,20)(H,21,23)
InChIKeyCYBMMXFJFMOWSG-UHFFFAOYSA-N
XLogP1.83
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminocyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678266
N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678294
2-methoxy-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide
CID 55126271
N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-3-carboxamide
CID 83619395
3-amino-N-(pyrrolidin-2-ylmethyl)pyrazine-2-carboxamide;dihydrochloride
CID 119509819
2-bromo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511017
1-cyclopropyl-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 62541280
N-(pyrrolidin-2-ylmethyl)azepane-1-carboxamide
CID 79152562
2-cyclohexyl-1,3-dioxo-N-(pyrrolidin-2-ylmethyl)isoindole-5-carboxamide
CID 119511117
N-(pyrrolidin-2-ylmethyl)-2-(thiophene-2-carbonyl)benzamide
CID 119513719
2-methyl-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119514702
2-chloro-N-(pyrrolidin-2-ylmethyl)acetamide
CID 71302527

Frequently Asked Questions

What is the IUPAC name of N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The IUPAC name of N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (CID 176678146) is N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.
What is the SMILES notation for N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The canonical SMILES for N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is O=C(NCC1CCCN1)C1=CN(c2ccnc3[nH]ccc23)CCS1.
What is the InChIKey of N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The InChIKey is CYBMMXFJFMOWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c23-17(21-10-12-2-1-5-18-12)15-11-22(8-9-24-15)14-4-7-20-16-13(14)3-6-19-16/h3-4,6-7,11-12,18H,1-2,5,8-10H2,(H,19,20)(H,21,23).
What are the key properties of N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide has a molecular weight of 343.46 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is sourced from PubChem (CID 176678146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).