2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

C22H25N5OS — CID 176678162

IUPAC2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESCc1c[nH]c2nccc(N3C=C(C(N)=O)SCC3)c12.NC1Cc2ccccc2C1
InChIInChI=1S/C13H14N4OS.C9H11N/c1-8-6-16-13-11(8)9(2-3-15-13)17-4-5-19-10(7-17)12(14)18;10-9-5-7-3-1-2-4-8(7)6-9/h2-3,6-7H,4-5H2,1H3,(H2,14,18)(H,15,16);1-4,9H,5-6,10H2
InChIKeySWHLAOZLMXCWSA-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.86
Rot. Bonds2

About 2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (PubChem CID 176678162) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
PubChem CID176678162
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESCc1c[nH]c2nccc(N3C=C(C(N)=O)SCC3)c12.NC1Cc2ccccc2C1
InChIInChI=1S/C13H14N4OS.C9H11N/c1-8-6-16-13-11(8)9(2-3-15-13)17-4-5-19-10(7-17)12(14)18;10-9-5-7-3-1-2-4-8(7)6-9/h2-3,6-7H,4-5H2,1H3,(H2,14,18)(H,15,16);1-4,9H,5-6,10H2
InChIKeySWHLAOZLMXCWSA-UHFFFAOYSA-N
XLogP2.86
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The IUPAC name of 2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (CID 176678162) is 2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.
What is the SMILES notation for 2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The canonical SMILES for 2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is Cc1c[nH]c2nccc(N3C=C(C(N)=O)SCC3)c12.NC1Cc2ccccc2C1.
What is the InChIKey of 2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The InChIKey is SWHLAOZLMXCWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS.C9H11N/c1-8-6-16-13-11(8)9(2-3-15-13)17-4-5-19-10(7-17)12(14)18;10-9-5-7-3-1-2-4-8(7)6-9/h2-3,6-7H,4-5H2,1H3,(H2,14,18)(H,15,16);1-4,9H,5-6,10H2.
What are the key properties of 2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is sourced from PubChem (CID 176678162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).