US11248001, Example 36

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
SMILESC[C@@H](CNC1=NC=C(C=N1)SC)CNC2=NC3=C(S2)C=C(C=C3)C(=O)NCC4=NN(N=N4)C
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
MW484.60 g/mol
LogP3.30
Rot. Bonds10

About US11248001, Example 36

US11248001, Example 36 (PubChem CID 154653444) has the molecular formula C20H24N10OS2 and a molecular weight of 484.60 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 NameUS11248001, Example 36
PubChem CID154653444
Molecular FormulaC20H24N10OS2
Molecular Weight484.60 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
SMILESC[C@@H](CNC1=NC=C(C=N1)SC)CNC2=NC3=C(S2)C=C(C=C3)C(=O)NCC4=NN(N=N4)C
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
XLogP3.30
TPSA189.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity626

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of US11248001, Example 36?
The IUPAC name of US11248001, Example 36 (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 US11248001, Example 36?
The canonical SMILES for US11248001, Example 36 is C[C@@H](CNC1=NC=C(C=N1)SC)CNC2=NC3=C(S2)C=C(C=C3)C(=O)NCC4=NN(N=N4)C.
What is the InChIKey of US11248001, Example 36?
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 US11248001, Example 36?
US11248001, Example 36 has a molecular weight of 484.60 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for US11248001, Example 36 is sourced from PubChem (CID 154653444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).