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

C20H26N6O2S2 — CID 154653702

IUPACN-(2-hydroxyethyl)-N-methyl-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)N(C)CCO)cc3s2)nc1
InChIInChI=1S/C20H26N6O2S2/c1-13(9-21-19-22-11-15(29-3)12-23-19)10-24-20-25-16-5-4-14(8-17(16)30-20)18(28)26(2)6-7-27/h4-5,8,11-13,27H,6-7,9-10H2,1-3H3,(H,24,25)(H,21,22,23)/t13-/m0/s1
InChIKeyAOVPXFXQSKOEFR-ZDUSSCGKSA-N
MW446.60 g/mol
LogP3.03
Rot. Bonds10

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

N-(2-hydroxyethyl)-N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 154653702) has the molecular formula C20H26N6O2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID154653702
Molecular FormulaC20H26N6O2S2
Molecular Weight446.60 g/mol
Exact Mass446.16
IUPAC NameN-(2-hydroxyethyl)-N-methyl-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)N(C)CCO)cc3s2)nc1
InChIInChI=1S/C20H26N6O2S2/c1-13(9-21-19-22-11-15(29-3)12-23-19)10-24-20-25-16-5-4-14(8-17(16)30-20)18(28)26(2)6-7-27/h4-5,8,11-13,27H,6-7,9-10H2,1-3H3,(H,24,25)(H,21,22,23)/t13-/m0/s1
InChIKeyAOVPXFXQSKOEFR-ZDUSSCGKSA-N
XLogP3.03
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide (CID 154653702) is N-(2-hydroxyethyl)-N-methyl-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)-N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-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)N(C)CCO)cc3s2)nc1.
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is AOVPXFXQSKOEFR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26N6O2S2/c1-13(9-21-19-22-11-15(29-3)12-23-19)10-24-20-25-16-5-4-14(8-17(16)30-20)18(28)26(2)6-7-27/h4-5,8,11-13,27H,6-7,9-10H2,1-3H3,(H,24,25)(H,21,22,23)/t13-/m0/s1.
What are the key properties of N-(2-hydroxyethyl)-N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
N-(2-hydroxyethyl)-N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).