N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide

C15H19N5O2S — CID 10544636

IUPACN-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCO)n2)c1
InChIInChI=1S/C15H19N5O2S/c1-10(22)18-8-11-3-2-4-12(7-11)13-9-23-15(19-13)20-14(16)17-5-6-21/h2-4,7,9,21H,5-6,8H2,1H3,(H,18,22)(H3,16,17,19,20)
InChIKeyOJQGPCXLDVRTFU-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.17
Rot. Bonds6

About N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide

N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide (PubChem CID 10544636) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
PubChem CID10544636
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC NameN-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCO)n2)c1
InChIInChI=1S/C15H19N5O2S/c1-10(22)18-8-11-3-2-4-12(7-11)13-9-23-15(19-13)20-14(16)17-5-6-21/h2-4,7,9,21H,5-6,8H2,1H3,(H,18,22)(H3,16,17,19,20)
InChIKeyOJQGPCXLDVRTFU-UHFFFAOYSA-N
XLogP1.17
TPSA112.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.17
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide (CID 10544636) is N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCO)n2)c1.
What is the InChIKey of N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The InChIKey is OJQGPCXLDVRTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-10(22)18-8-11-3-2-4-12(7-11)13-9-23-15(19-13)20-14(16)17-5-6-21/h2-4,7,9,21H,5-6,8H2,1H3,(H,18,22)(H3,16,17,19,20).
What are the key properties of N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide has a molecular weight of 333.42 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 10544636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).