1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide

C16H20N4O3S — CID 99587343

IUPAC1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide
SMILESCCNC(=O)NC1(C(=O)Nc2ccc3[nH]c(=S)oc3c2)CCCC1
InChIInChI=1S/C16H20N4O3S/c1-2-17-14(22)20-16(7-3-4-8-16)13(21)18-10-5-6-11-12(9-10)23-15(24)19-11/h5-6,9H,2-4,7-8H2,1H3,(H,18,21)(H,19,24)(H2,17,20,22)
InChIKeyAMMCGWCIKVZJMG-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.06
Rot. Bonds4

About 1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide

1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide (PubChem CID 99587343) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide
PubChem CID99587343
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide
SMILESCCNC(=O)NC1(C(=O)Nc2ccc3[nH]c(=S)oc3c2)CCCC1
InChIInChI=1S/C16H20N4O3S/c1-2-17-14(22)20-16(7-3-4-8-16)13(21)18-10-5-6-11-12(9-10)23-15(24)19-11/h5-6,9H,2-4,7-8H2,1H3,(H,18,21)(H,19,24)(H2,17,20,22)
InChIKeyAMMCGWCIKVZJMG-UHFFFAOYSA-N
XLogP3.06
TPSA99.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide?
The IUPAC name of 1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide (CID 99587343) is 1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide is CCNC(=O)NC1(C(=O)Nc2ccc3[nH]c(=S)oc3c2)CCCC1.
What is the InChIKey of 1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide?
The InChIKey is AMMCGWCIKVZJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-2-17-14(22)20-16(7-3-4-8-16)13(21)18-10-5-6-11-12(9-10)23-15(24)19-11/h5-6,9H,2-4,7-8H2,1H3,(H,18,21)(H,19,24)(H2,17,20,22).
What are the key properties of 1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide?
1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 99587343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).