5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide

C13H18ClN3O2S — CID 76938327

IUPAC5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide
SMILESNC(=NO)C1(NC(=O)c2ccc(Cl)s2)CCCCCC1
InChIInChI=1S/C13H18ClN3O2S/c14-10-6-5-9(20-10)11(18)16-13(12(15)17-19)7-3-1-2-4-8-13/h5-6,19H,1-4,7-8H2,(H2,15,17)(H,16,18)
InChIKeyNQKVDXKTURKAPZ-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.97
Rot. Bonds3

About 5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide

5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide (PubChem CID 76938327) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide
PubChem CID76938327
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide
SMILESNC(=NO)C1(NC(=O)c2ccc(Cl)s2)CCCCCC1
InChIInChI=1S/C13H18ClN3O2S/c14-10-6-5-9(20-10)11(18)16-13(12(15)17-19)7-3-1-2-4-8-13/h5-6,19H,1-4,7-8H2,(H2,15,17)(H,16,18)
InChIKeyNQKVDXKTURKAPZ-UHFFFAOYSA-N
XLogP2.97
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(5-chlorothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43239137
1-[(5-chlorothiophene-2-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 65450610
3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide
CID 103404973
N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclohexyl]pyridazine-4-carboxamide
CID 104671949
5-chloro-N-(1-cyanocycloheptyl)thiophene-2-carboxamide
CID 55024708
5-chloro-N-(1-cyanocyclohexyl)thiophene-2-carboxamide
CID 55021425
3-bromo-5-chloro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclohexyl]benzamide
CID 107940507
3-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 59621215
(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 59621148
2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide
CID 81461993
N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-5-iodothiophene-3-carboxamide
CID 79684643
N-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-4-methoxythiophene-2-carboxamide
CID 81124116

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide (CID 76938327) is 5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide is NC(=NO)C1(NC(=O)c2ccc(Cl)s2)CCCCCC1.
What is the InChIKey of 5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide?
The InChIKey is NQKVDXKTURKAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c14-10-6-5-9(20-10)11(18)16-13(12(15)17-19)7-3-1-2-4-8-13/h5-6,19H,1-4,7-8H2,(H2,15,17)(H,16,18).
What are the key properties of 5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide?
5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide has a molecular weight of 315.83 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide is sourced from PubChem (CID 76938327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).