N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

C22H31N5OS — CID 111569525

IUPACN,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCc1sc(-c2ccccc2)nc1C)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C22H31N5OS/c1-16-18(29-19(26-16)17-10-6-5-7-11-17)14-24-21(23-2)25-15-22(12-8-9-13-22)20(28)27(3)4/h5-7,10-11H,8-9,12-15H2,1-4H3,(H2,23,24,25)
InChIKeyRTEPTHMBTKIWGR-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.43
Rot. Bonds6

About N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (PubChem CID 111569525) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
PubChem CID111569525
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC NameN,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCc1sc(-c2ccccc2)nc1C)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C22H31N5OS/c1-16-18(29-19(26-16)17-10-6-5-7-11-17)14-24-21(23-2)25-15-22(12-8-9-13-22)20(28)27(3)4/h5-7,10-11H,8-9,12-15H2,1-4H3,(H2,23,24,25)
InChIKeyRTEPTHMBTKIWGR-UHFFFAOYSA-N
XLogP3.43
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569910
N,N-dimethyl-1-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571075
N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571453
1-[[[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571130
1-amino-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119316972
N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111570451
1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569883
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125158
1-[[[N-[(5-chlorothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 119140427
1-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571170
1-[[[N-[(2-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 119140402
4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111571094

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The IUPAC name of 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) is N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is C/N=C(/NCc1sc(-c2ccccc2)nc1C)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The InChIKey is RTEPTHMBTKIWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-16-18(29-19(26-16)17-10-6-5-7-11-17)14-24-21(23-2)25-15-22(12-8-9-13-22)20(28)27(3)4/h5-7,10-11H,8-9,12-15H2,1-4H3,(H2,23,24,25).
What are the key properties of N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 111569525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).