N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide

C20H24N6OS2 — CID 155002954

IUPACN,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N(C)C)cc4s3)C2)nc1
InChIInChI=1S/C20H24N6OS2/c1-26(2)18(27)12-4-7-16-17(8-12)29-20(25-16)24-14-6-5-13(9-14)23-19-21-10-15(28-3)11-22-19/h4,7-8,10-11,13-14H,5-6,9H2,1-3H3,(H,24,25)(H,21,22,23)/t13-,14-/m0/s1
InChIKeyAFZWWQUOBHTHRE-KBPBESRZSA-N
MW428.59 g/mol
LogP3.96
Rot. Bonds6

About N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide

N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 155002954) has the molecular formula C20H24N6OS2 and a molecular weight of 428.59 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID155002954
Molecular FormulaC20H24N6OS2
Molecular Weight428.59 g/mol
Exact Mass428.15
IUPAC NameN,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N(C)C)cc4s3)C2)nc1
InChIInChI=1S/C20H24N6OS2/c1-26(2)18(27)12-4-7-16-17(8-12)29-20(25-16)24-14-6-5-13(9-14)23-19-21-10-15(28-3)11-22-19/h4,7-8,10-11,13-14H,5-6,9H2,1-3H3,(H,24,25)(H,21,22,23)/t13-,14-/m0/s1
InChIKeyAFZWWQUOBHTHRE-KBPBESRZSA-N
XLogP3.96
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide (CID 155002954) is N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N(C)C)cc4s3)C2)nc1.
What is the InChIKey of N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is AFZWWQUOBHTHRE-KBPBESRZSA-N. The full InChI is InChI=1S/C20H24N6OS2/c1-26(2)18(27)12-4-7-16-17(8-12)29-20(25-16)24-14-6-5-13(9-14)23-19-21-10-15(28-3)11-22-19/h4,7-8,10-11,13-14H,5-6,9H2,1-3H3,(H,24,25)(H,21,22,23)/t13-,14-/m0/s1.
What are the key properties of N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide?
N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 428.59 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 155002954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).