N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide

C33H36N6O4S3 — CID 154604204

IUPACN,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc3nc(N[C@H]4CC[C@H](Nc5ncc(SC)cn5)C4)sc3c2)cc1
InChIInChI=1S/C33H36N6O4S3/c1-42-26-10-4-22(5-11-26)20-39(21-23-6-12-27(43-2)13-7-23)46(40,41)29-14-15-30-31(17-29)45-33(38-30)37-25-9-8-24(16-25)36-32-34-18-28(44-3)19-35-32/h4-7,10-15,17-19,24-25H,8-9,16,20-21H2,1-3H3,(H,37,38)(H,34,35,36)/t24-,25-/m0/s1
InChIKeyLCLIBCBFLPBSFV-DQEYMECFSA-N
MW676.89 g/mol
LogP6.66
Rot. Bonds13

About N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide

N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide (PubChem CID 154604204) has the molecular formula C33H36N6O4S3 and a molecular weight of 676.89 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide
PubChem CID154604204
Molecular FormulaC33H36N6O4S3
Molecular Weight676.89 g/mol
Exact Mass676.20
IUPAC NameN,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc3nc(N[C@H]4CC[C@H](Nc5ncc(SC)cn5)C4)sc3c2)cc1
InChIInChI=1S/C33H36N6O4S3/c1-42-26-10-4-22(5-11-26)20-39(21-23-6-12-27(43-2)13-7-23)46(40,41)29-14-15-30-31(17-29)45-33(38-30)37-25-9-8-24(16-25)36-32-34-18-28(44-3)19-35-32/h4-7,10-15,17-19,24-25H,8-9,16,20-21H2,1-3H3,(H,37,38)(H,34,35,36)/t24-,25-/m0/s1
InChIKeyLCLIBCBFLPBSFV-DQEYMECFSA-N
XLogP6.66
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.89
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide with MolForge

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Related Compounds

N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide
CID 154653801
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 154653688
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 154653537
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen
CID 154653518
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane
CID 159970171
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
N-(3,5-dimethylcyclohexyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518457
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-2,4-dimethoxybenzamide
CID 4062389
N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519118
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2,4-dimethoxybenzamide
CID 4575833

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide (CID 154604204) is N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc3nc(N[C@H]4CC[C@H](Nc5ncc(SC)cn5)C4)sc3c2)cc1.
What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is LCLIBCBFLPBSFV-DQEYMECFSA-N. The full InChI is InChI=1S/C33H36N6O4S3/c1-42-26-10-4-22(5-11-26)20-39(21-23-6-12-27(43-2)13-7-23)46(40,41)29-14-15-30-31(17-29)45-33(38-30)37-25-9-8-24(16-25)36-32-34-18-28(44-3)19-35-32/h4-7,10-15,17-19,24-25H,8-9,16,20-21H2,1-3H3,(H,37,38)(H,34,35,36)/t24-,25-/m0/s1.
What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide?
N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 676.89 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 154604204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).