1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide

C14H22N4O2S — CID 76993739

IUPAC1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
SMILESCc1ncsc1CNC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C14H22N4O2S/c1-10-11(21-9-17-10)8-16-13(19)14(12(15)18-20)6-4-2-3-5-7-14/h9,20H,2-8H2,1H3,(H2,15,18)(H,16,19)
InChIKeyUPVYVBDKGYYROI-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.15
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide (PubChem CID 76993739) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
PubChem CID76993739
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
SMILESCc1ncsc1CNC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C14H22N4O2S/c1-10-11(21-9-17-10)8-16-13(19)14(12(15)18-20)6-4-2-3-5-7-14/h9,20H,2-8H2,1H3,(H2,15,18)(H,16,19)
InChIKeyUPVYVBDKGYYROI-UHFFFAOYSA-N
XLogP2.15
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.15
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 55171302
CID 55171302
CID 55171690
CID 55171690
CID 63281001
CID 63281001
CID 63283745
CID 63283745
CID 63283793
CID 63283793
CID 63283794
CID 63283794
CID 63283834
CID 63283834
CID 63284242
CID 63284242
CID 63837977
CID 63837977
CID 63837978
CID 63837978
CID 63838678
CID 63838678
CID 64347983
CID 64347983

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide (CID 76993739) is 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide is Cc1ncsc1CNC(=O)C1(C(N)=NO)CCCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide?
The InChIKey is UPVYVBDKGYYROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-10-11(21-9-17-10)8-16-13(19)14(12(15)18-20)6-4-2-3-5-7-14/h9,20H,2-8H2,1H3,(H2,15,18)(H,16,19).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 76993739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).