N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C24H22N6O2S2 — CID 84973042

IUPACN-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1
InChIInChI=1S/C24H22N6O2S2/c25-17-4-5-18-20(11-17)34-24(29-18)30-21(31)16-3-1-2-14(10-16)12-27-22(32)19-13-33-23(28-19)15-6-8-26-9-7-15/h1-3,6-10,13,17H,4-5,11-12,25H2,(H,27,32)(H,29,30,31)/t17-/m0/s1
InChIKeyXEPSLWWNSUPKPD-KRWDZBQOSA-N
MW490.61 g/mol
LogP3.66
Rot. Bonds6

About N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 84973042) has the molecular formula C24H22N6O2S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID84973042
Molecular FormulaC24H22N6O2S2
Molecular Weight490.61 g/mol
Exact Mass490.12
IUPAC NameN-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1
InChIInChI=1S/C24H22N6O2S2/c25-17-4-5-18-20(11-17)34-24(29-18)30-21(31)16-3-1-2-14(10-16)12-27-22(32)19-13-33-23(28-19)15-6-8-26-9-7-15/h1-3,6-10,13,17H,4-5,11-12,25H2,(H,27,32)(H,29,30,31)/t17-/m0/s1
InChIKeyXEPSLWWNSUPKPD-KRWDZBQOSA-N
XLogP3.66
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 84973042) is N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is N[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1.
What is the InChIKey of N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is XEPSLWWNSUPKPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22N6O2S2/c25-17-4-5-18-20(11-17)34-24(29-18)30-21(31)16-3-1-2-14(10-16)12-27-22(32)19-13-33-23(28-19)15-6-8-26-9-7-15/h1-3,6-10,13,17H,4-5,11-12,25H2,(H,27,32)(H,29,30,31)/t17-/m0/s1.
What are the key properties of N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84973042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).