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

C18H22N6OS2 — CID 154653938

IUPACN,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NCCCNc2nc3ccc(C(=O)N(C)C)cc3s2)nc1
InChIInChI=1S/C18H22N6OS2/c1-24(2)16(25)12-5-6-14-15(9-12)27-18(23-14)20-8-4-7-19-17-21-10-13(26-3)11-22-17/h5-6,9-11H,4,7-8H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyLEEVOIWIMNMRID-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.42
Rot. Bonds8

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

N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 154653938) has the molecular formula C18H22N6OS2 and a molecular weight of 402.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide
PubChem CID154653938
Molecular FormulaC18H22N6OS2
Molecular Weight402.55 g/mol
Exact Mass402.13
IUPAC NameN,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NCCCNc2nc3ccc(C(=O)N(C)C)cc3s2)nc1
InChIInChI=1S/C18H22N6OS2/c1-24(2)16(25)12-5-6-14-15(9-12)27-18(23-14)20-8-4-7-19-17-21-10-13(26-3)11-22-17/h5-6,9-11H,4,7-8H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyLEEVOIWIMNMRID-UHFFFAOYSA-N
XLogP3.42
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 154653584
2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid
CID 154653536
N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 159137425
2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide
CID 158404486
2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 154653478
N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide
CID 155003183
2-(cyclopentylamino)-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 154653472
[2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 155005881
2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 154653986
1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile
CID 154653561
2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 170722719
ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide
CID 154653603

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide (CID 154653938) is N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide is CSc1cnc(NCCCNc2nc3ccc(C(=O)N(C)C)cc3s2)nc1.
What is the InChIKey of N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is LEEVOIWIMNMRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS2/c1-24(2)16(25)12-5-6-14-15(9-12)27-18(23-14)20-8-4-7-19-17-21-10-13(26-3)11-22-17/h5-6,9-11H,4,7-8H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide?
N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 402.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).