2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide

C20H24N10OS2 — CID 154653444

IUPAC2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4nnn(C)n4)cc3s2)nc1
InChIInChI=1S/C20H24N10OS2/c1-12(7-22-19-23-9-14(32-3)10-24-19)8-25-20-26-15-5-4-13(6-16(15)33-20)18(31)21-11-17-27-29-30(2)28-17/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,21,31)(H,25,26)(H,22,23,24)/t12-/m0/s1
InChIKeyKHUPMBDAHFDAOD-LBPRGKRZSA-N
MW484.62 g/mol
LogP2.42
Rot. Bonds10

About 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide

2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 154653444) has the molecular formula C20H24N10OS2 and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID154653444
Molecular FormulaC20H24N10OS2
Molecular Weight484.62 g/mol
Exact Mass484.16
IUPAC Name2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4nnn(C)n4)cc3s2)nc1
InChIInChI=1S/C20H24N10OS2/c1-12(7-22-19-23-9-14(32-3)10-24-19)8-25-20-26-15-5-4-13(6-16(15)33-20)18(31)21-11-17-27-29-30(2)28-17/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,21,31)(H,25,26)(H,22,23,24)/t12-/m0/s1
InChIKeyKHUPMBDAHFDAOD-LBPRGKRZSA-N
XLogP2.42
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide (CID 154653444) is 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4nnn(C)n4)cc3s2)nc1.
What is the InChIKey of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is KHUPMBDAHFDAOD-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24N10OS2/c1-12(7-22-19-23-9-14(32-3)10-24-19)8-25-20-26-15-5-4-13(6-16(15)33-20)18(31)21-11-17-27-29-30(2)28-17/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,21,31)(H,25,26)(H,22,23,24)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide?
2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 484.62 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).