4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide

C13H20N4O3S — CID 76988675

IUPAC4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide
SMILESCc1csc(CCNC(=O)C2(C(N)=NO)CCOCC2)n1
InChIInChI=1S/C13H20N4O3S/c1-9-8-21-10(16-9)2-5-15-12(18)13(11(14)17-19)3-6-20-7-4-13/h8,19H,2-7H2,1H3,(H2,14,17)(H,15,18)
InChIKeyAVAGDJCMAZACLX-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.65
Rot. Bonds5

About 4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide (PubChem CID 76988675) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide
PubChem CID76988675
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide
SMILESCc1csc(CCNC(=O)C2(C(N)=NO)CCOCC2)n1
InChIInChI=1S/C13H20N4O3S/c1-9-8-21-10(16-9)2-5-15-12(18)13(11(14)17-19)3-6-20-7-4-13/h8,19H,2-7H2,1H3,(H2,14,17)(H,15,18)
InChIKeyAVAGDJCMAZACLX-UHFFFAOYSA-N
XLogP0.65
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 80593721
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 76921463
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 80593805
3-amino-3-hydroxyimino-2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 76988677
(3Z)-3-amino-3-hydroxyimino-2,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 63241744
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
(2R)-2-amino-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 95035833
1-(N'-hydroxycarbamimidoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 80596720
4-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]oxane-4-carboxamide
CID 76927078
4-(N'-hydroxycarbamimidoyl)-N-(2-morpholin-4-ylethyl)oxane-4-carboxamide
CID 76920259
1-(4-aminooxan-4-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 116604713
1-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115579398

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide (CID 76988675) is 4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide is Cc1csc(CCNC(=O)C2(C(N)=NO)CCOCC2)n1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide?
The InChIKey is AVAGDJCMAZACLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9-8-21-10(16-9)2-5-15-12(18)13(11(14)17-19)3-6-20-7-4-13/h8,19H,2-7H2,1H3,(H2,14,17)(H,15,18).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 76988675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).