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

C19H24N6O2S2 — CID 154653591

IUPACN-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCCO)cc3s2)nc1
InChIInChI=1S/C19H24N6O2S2/c1-12(8-21-18-22-10-14(28-2)11-23-18)9-24-19-25-15-4-3-13(7-16(15)29-19)17(27)20-5-6-26/h3-4,7,10-12,26H,5-6,8-9H2,1-2H3,(H,20,27)(H,24,25)(H,21,22,23)/t12-/m0/s1
InChIKeyKRYYHEDNULUOIS-LBPRGKRZSA-N
MW432.58 g/mol
LogP2.69
Rot. Bonds10

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

N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 154653591) has the molecular formula C19H24N6O2S2 and a molecular weight of 432.58 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID154653591
Molecular FormulaC19H24N6O2S2
Molecular Weight432.58 g/mol
Exact Mass432.14
IUPAC NameN-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCCO)cc3s2)nc1
InChIInChI=1S/C19H24N6O2S2/c1-12(8-21-18-22-10-14(28-2)11-23-18)9-24-19-25-15-4-3-13(7-16(15)29-19)17(27)20-5-6-26/h3-4,7,10-12,26H,5-6,8-9H2,1-2H3,(H,20,27)(H,24,25)(H,21,22,23)/t12-/m0/s1
InChIKeyKRYYHEDNULUOIS-LBPRGKRZSA-N
XLogP2.69
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide (CID 154653591) is N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCCO)cc3s2)nc1.
What is the InChIKey of N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is KRYYHEDNULUOIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24N6O2S2/c1-12(8-21-18-22-10-14(28-2)11-23-18)9-24-19-25-15-4-3-13(7-16(15)29-19)17(27)20-5-6-26/h3-4,7,10-12,26H,5-6,8-9H2,1-2H3,(H,20,27)(H,24,25)(H,21,22,23)/t12-/m0/s1.
What are the key properties of N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 432.58 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).