N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide

C16H17ClN4OS — CID 71083457

IUPACN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide
SMILESCC1(c2cccc(NC(=O)c3cccn3Cl)c2)CCSC(N)=N1
InChIInChI=1S/C16H17ClN4OS/c1-16(7-9-23-15(18)20-16)11-4-2-5-12(10-11)19-14(22)13-6-3-8-21(13)17/h2-6,8,10H,7,9H2,1H3,(H2,18,20)(H,19,22)
InChIKeyCXBICGFBLJLGBI-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.41
Rot. Bonds3

About N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide

N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide (PubChem CID 71083457) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide
PubChem CID71083457
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC NameN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide
SMILESCC1(c2cccc(NC(=O)c3cccn3Cl)c2)CCSC(N)=N1
InChIInChI=1S/C16H17ClN4OS/c1-16(7-9-23-15(18)20-16)11-4-2-5-12(10-11)19-14(22)13-6-3-8-21(13)17/h2-6,8,10H,7,9H2,1H3,(H2,18,20)(H,19,22)
InChIKeyCXBICGFBLJLGBI-UHFFFAOYSA-N
XLogP3.41
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide?
The IUPAC name of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide (CID 71083457) is N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide is CC1(c2cccc(NC(=O)c3cccn3Cl)c2)CCSC(N)=N1.
What is the InChIKey of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide?
The InChIKey is CXBICGFBLJLGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c1-16(7-9-23-15(18)20-16)11-4-2-5-12(10-11)19-14(22)13-6-3-8-21(13)17/h2-6,8,10H,7,9H2,1H3,(H2,18,20)(H,19,22).
What are the key properties of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide?
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide has a molecular weight of 348.86 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide is sourced from PubChem (CID 71083457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).