2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide

C18H22N4O3S — CID 119720936

IUPAC2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(CN)n1)c1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C18H22N4O3S/c1-11(20-18(24)15-10-26-17(8-19)22-15)12-2-6-14(7-3-12)25-9-16(23)21-13-4-5-13/h2-3,6-7,10-11,13H,4-5,8-9,19H2,1H3,(H,20,24)(H,21,23)
InChIKeyDMSBVIHZRJMJTC-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.75
Rot. Bonds8

About 2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 119720936) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID119720936
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(CN)n1)c1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C18H22N4O3S/c1-11(20-18(24)15-10-26-17(8-19)22-15)12-2-6-14(7-3-12)25-9-16(23)21-13-4-5-13/h2-3,6-7,10-11,13H,4-5,8-9,19H2,1H3,(H,20,24)(H,21,23)
InChIKeyDMSBVIHZRJMJTC-UHFFFAOYSA-N
XLogP1.75
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-aminoethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622062
2-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81363190
(2R)-2-amino-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]propanamide;hydrochloride
CID 119288036
2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81359342
2-(aminomethyl)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 119722070
2-(2-aminoethyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81368658
2-(aminomethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 106212855
2-(aminomethyl)-N-(1-cyclopentylethyl)-1,3-thiazole-4-carboxamide
CID 66379851
2-(aminomethyl)-N-[1-(3,4-dichlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 66377096
5-amino-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-methylbenzamide
CID 120622061
2-[4-(1-aminoethyl)phenoxy]-N-cyclopentylacetamide
CID 43186036
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 48579146

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide (CID 119720936) is 2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide is CC(NC(=O)c1csc(CN)n1)c1ccc(OCC(=O)NC2CC2)cc1.
What is the InChIKey of 2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DMSBVIHZRJMJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11(20-18(24)15-10-26-17(8-19)22-15)12-2-6-14(7-3-12)25-9-16(23)21-13-4-5-13/h2-3,6-7,10-11,13H,4-5,8-9,19H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119720936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).