1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C21H31N5OS — CID 111569969

IUPAC1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESC/N=C(/NCCCc1nc2ccccc2s1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C21H31N5OS/c1-22-20(24-15-21(12-6-7-13-21)19(27)26(2)3)23-14-8-11-18-25-16-9-4-5-10-17(16)28-18/h4-5,9-10H,6-8,11-15H2,1-3H3,(H2,22,23,24)
InChIKeyNFTZMTPDCAUMCB-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.04
Rot. Bonds7

About 1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111569969) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111569969
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESC/N=C(/NCCCc1nc2ccccc2s1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C21H31N5OS/c1-22-20(24-15-21(12-6-7-13-21)19(27)26(2)3)23-14-8-11-18-25-16-9-4-5-10-17(16)28-18/h4-5,9-10H,6-8,11-15H2,1-3H3,(H2,22,23,24)
InChIKeyNFTZMTPDCAUMCB-UHFFFAOYSA-N
XLogP3.04
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941131
N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111570705
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide
CID 110953669
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958214
N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111570704
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110981592
1-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571750
1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570330
N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111569525
1-[[[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572184
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897283
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969611

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111569969) is 1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is C/N=C(/NCCCc1nc2ccccc2s1)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of 1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is NFTZMTPDCAUMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-22-20(24-15-21(12-6-7-13-21)19(27)26(2)3)23-14-8-11-18-25-16-9-4-5-10-17(16)28-18/h4-5,9-10H,6-8,11-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111569969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).