N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide

C17H16N6O2S — CID 176686975

IUPACN-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide
SMILES[H]/N=C(/Cc1cnc[nH]1)C(=O)Nc1cccc(-c2csc(NC(C)=O)n2)c1
InChIInChI=1S/C17H16N6O2S/c1-10(24)21-17-23-15(8-26-17)11-3-2-4-12(5-11)22-16(25)14(18)6-13-7-19-9-20-13/h2-5,7-9,18H,6H2,1H3,(H,19,20)(H,22,25)(H,21,23,24)/b18-14-
InChIKeyBQKWBXKTNSUPGJ-JXAWBTAJSA-N
MW368.42 g/mol
LogP2.69
Rot. Bonds6

About N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide

N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide (PubChem CID 176686975) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide.

Molecular Properties

Compound NameN-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide
PubChem CID176686975
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC NameN-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide
SMILES[H]/N=C(/Cc1cnc[nH]1)C(=O)Nc1cccc(-c2csc(NC(C)=O)n2)c1
InChIInChI=1S/C17H16N6O2S/c1-10(24)21-17-23-15(8-26-17)11-3-2-4-12(5-11)22-16(25)14(18)6-13-7-19-9-20-13/h2-5,7-9,18H,6H2,1H3,(H,19,20)(H,22,25)(H,21,23,24)/b18-14-
InChIKeyBQKWBXKTNSUPGJ-JXAWBTAJSA-N
XLogP2.69
TPSA123.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(thiophen-2-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]acetamide
CID 155557473
(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride
CID 163326029
N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
2-(3-acetamidophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 18899012
2-(azetidin-3-ylidene)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 116675511
N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1H-imidazole-5-carboxamide
CID 154669466
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-2-methoxyacetamide
CID 810478
N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide
CID 167021997
N-[4-[2-(3-acetamidophenyl)-1,3-thiazol-4-yl]phenyl]propanamide
CID 122159689
2-methyl-N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]propanamide
CID 5100026
N-[3-[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]acetamide;hydrobromide
CID 2877331
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide?
The IUPAC name of N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide (CID 176686975) is N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide.
What is the SMILES notation for N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide?
The canonical SMILES for N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide is [H]/N=C(/Cc1cnc[nH]1)C(=O)Nc1cccc(-c2csc(NC(C)=O)n2)c1.
What is the InChIKey of N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide?
The InChIKey is BQKWBXKTNSUPGJ-JXAWBTAJSA-N. The full InChI is InChI=1S/C17H16N6O2S/c1-10(24)21-17-23-15(8-26-17)11-3-2-4-12(5-11)22-16(25)14(18)6-13-7-19-9-20-13/h2-5,7-9,18H,6H2,1H3,(H,19,20)(H,22,25)(H,21,23,24)/b18-14-.
What are the key properties of N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide?
N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide has a molecular weight of 368.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide is sourced from PubChem (CID 176686975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).