2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane

C21H37N7O2S2 — CID 156716364

IUPAC2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane
SMILESCC.CCCC(=O)NCCc1nc(-c2nc(C(=O)NC)cs2)cs1.CCCCN=C(N)N
InChIInChI=1S/C14H18N4O2S2.C5H13N3.C2H6/c1-3-4-11(19)16-6-5-12-17-10(8-21-12)14-18-9(7-22-14)13(20)15-2;1-2-3-4-8-5(6)7;1-2/h7-8H,3-6H2,1-2H3,(H,15,20)(H,16,19);2-4H2,1H3,(H4,6,7,8);1-2H3
InChIKeyWGTLLWQZVXPXJQ-UHFFFAOYSA-N
MW483.71 g/mol
LogP3.17
Rot. Bonds10

About 2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane

2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane (PubChem CID 156716364) has the molecular formula C21H37N7O2S2 and a molecular weight of 483.71 g/mol. Its IUPAC name is 2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane.

Molecular Properties

Compound Name2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane
PubChem CID156716364
Molecular FormulaC21H37N7O2S2
Molecular Weight483.71 g/mol
Exact Mass483.25
IUPAC Name2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane
SMILESCC.CCCC(=O)NCCc1nc(-c2nc(C(=O)NC)cs2)cs1.CCCCN=C(N)N
InChIInChI=1S/C14H18N4O2S2.C5H13N3.C2H6/c1-3-4-11(19)16-6-5-12-17-10(8-21-12)14-18-9(7-22-14)13(20)15-2;1-2-3-4-8-5(6)7;1-2/h7-8H,3-6H2,1-2H3,(H,15,20)(H,16,19);2-4H2,1H3,(H4,6,7,8);1-2H3
InChIKeyWGTLLWQZVXPXJQ-UHFFFAOYSA-N
XLogP3.17
TPSA148.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.71
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethyl]butanamide
CID 123185864
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838
N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 110317749
2-(2-aminoethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 66375134
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 39071897
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate
CID 167710263
3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
CID 159551092
2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025
2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 139707658
tert-butyl N-[2-[4-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 24895318
2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride
CID 138402324
N-propyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 110647210

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane?
The IUPAC name of 2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane (CID 156716364) is 2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane.
What is the SMILES notation for 2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane?
The canonical SMILES for 2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane is CC.CCCC(=O)NCCc1nc(-c2nc(C(=O)NC)cs2)cs1.CCCCN=C(N)N.
What is the InChIKey of 2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane?
The InChIKey is WGTLLWQZVXPXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2.C5H13N3.C2H6/c1-3-4-11(19)16-6-5-12-17-10(8-21-12)14-18-9(7-22-14)13(20)15-2;1-2-3-4-8-5(6)7;1-2/h7-8H,3-6H2,1-2H3,(H,15,20)(H,16,19);2-4H2,1H3,(H4,6,7,8);1-2H3.
What are the key properties of 2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane?
2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane has a molecular weight of 483.71 g/mol, XLogP of 3.17, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane is sourced from PubChem (CID 156716364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).