N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide

C19H21N5OS2 — CID 139700340

IUPACN-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1sc(-c2csc(N/C(N)=N/Cc3ccccc3)n2)cc1C
InChIInChI=1S/C19H21N5OS2/c1-12-8-16(27-17(12)10-21-13(2)25)15-11-26-19(23-15)24-18(20)22-9-14-6-4-3-5-7-14/h3-8,11H,9-10H2,1-2H3,(H,21,25)(H3,20,22,23,24)
InChIKeyFRQMDZZPGJGMPR-UHFFFAOYSA-N
MW399.55 g/mol
LogP3.74
Rot. Bonds6

About N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide

N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide (PubChem CID 139700340) has the molecular formula C19H21N5OS2 and a molecular weight of 399.55 g/mol. Its IUPAC name is N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide
PubChem CID139700340
Molecular FormulaC19H21N5OS2
Molecular Weight399.55 g/mol
Exact Mass399.12
IUPAC NameN-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1sc(-c2csc(N/C(N)=N/Cc3ccccc3)n2)cc1C
InChIInChI=1S/C19H21N5OS2/c1-12-8-16(27-17(12)10-21-13(2)25)15-11-26-19(23-15)24-18(20)22-9-14-6-4-3-5-7-14/h3-8,11H,9-10H2,1-2H3,(H,21,25)(H3,20,22,23,24)
InChIKeyFRQMDZZPGJGMPR-UHFFFAOYSA-N
XLogP3.74
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[3-[2-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 10811489
2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 11173441
N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
CID 67849968
N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54367460
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-3-yl]methyl]acetamide
CID 139700349
N-[[5-[2-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
CID 139700361
N-[[6-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 18956283
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 55372926
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 108762419
N-[[6-[2-[[N'-(3-methoxypropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 67870196
N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
CID 87380596
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 55668720

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide (CID 139700340) is N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide is CC(=O)NCc1sc(-c2csc(N/C(N)=N/Cc3ccccc3)n2)cc1C.
What is the InChIKey of N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide?
The InChIKey is FRQMDZZPGJGMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS2/c1-12-8-16(27-17(12)10-21-13(2)25)15-11-26-19(23-15)24-18(20)22-9-14-6-4-3-5-7-14/h3-8,11H,9-10H2,1-2H3,(H,21,25)(H3,20,22,23,24).
What are the key properties of N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide?
N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide has a molecular weight of 399.55 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 139700340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).