N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide

C20H22N6OS — CID 11036664

IUPACN-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCc3ccccc3)n2)n1
InChIInChI=1S/C20H22N6OS/c1-14(27)23-12-16-8-5-9-17(24-16)18-13-28-20(25-18)26-19(21)22-11-10-15-6-3-2-4-7-15/h2-9,13H,10-12H2,1H3,(H,23,27)(H3,21,22,25,26)
InChIKeySSBDVYQCSJWSGI-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.81
Rot. Bonds7

About N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide

N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide (PubChem CID 11036664) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
PubChem CID11036664
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC NameN-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCc3ccccc3)n2)n1
InChIInChI=1S/C20H22N6OS/c1-14(27)23-12-16-8-5-9-17(24-16)18-13-28-20(25-18)26-19(21)22-11-10-15-6-3-2-4-7-15/h2-9,13H,10-12H2,1H3,(H,23,27)(H3,21,22,25,26)
InChIKeySSBDVYQCSJWSGI-UHFFFAOYSA-N
XLogP2.81
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.81
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

Acetamide, N-[4-[2-(2-pyridinylamino)-4-thiazolyl]phenyl]-
CID 973066
H3B-120
CID 132355378
TJ-M2010-5
CID 71542350
N-(4-(2-Amino-1,3-thiazol-4-yl)phenyl)acetamide
CID 519881
N-(1,3-Thiazol-2-yl)pyridin-2-amine 13
CID 5329326
(2S)-2-[(1-methylpiperidin-2-yl)formamido]-8-oxo-N-(4-phenyl-1,3-thiazol-2-yl)nonanamide
CID 16036765
(R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide
CID 9891030
4-phenyl-N-(3-pyridinyl)-2-thiazolamine
CID 697807
(5-Methyl-pyridin-2-yl)-(4-phenyl-thiazol-2-yl)-amine
CID 972993
(E)-3-phenyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 5829079
N-(1,3-benzothiazol-2-yl)-2-(4-benzylpiperazin-1-yl)acetamide
CID 7709138
N-(4'-Methyl-2-(p-tolylamino)-[4,5'-bithiazol]-2'-yl)acetamide
CID 2898142

Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide?
The IUPAC name of N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide (CID 11036664) is N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide?
The canonical SMILES for N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide is CC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCc3ccccc3)n2)n1.
What is the InChIKey of N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide?
The InChIKey is SSBDVYQCSJWSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-14(27)23-12-16-8-5-9-17(24-16)18-13-28-20(25-18)26-19(21)22-11-10-15-6-3-2-4-7-15/h2-9,13H,10-12H2,1H3,(H,23,27)(H3,21,22,25,26).
What are the key properties of N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide?
N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide has a molecular weight of 394.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 11036664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).