(1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate

C19H21ClN4O4S — CID 123791072

IUPAC(1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate
SMILESNC(=O)Nc1cc(-c2cccc(Cl)c2)sc1C(=O)OC1CCCCN(C(N)=O)C1
InChIInChI=1S/C19H21ClN4O4S/c20-12-5-3-4-11(8-12)15-9-14(23-18(21)26)16(29-15)17(25)28-13-6-1-2-7-24(10-13)19(22)27/h3-5,8-9,13H,1-2,6-7,10H2,(H2,22,27)(H3,21,23,26)
InChIKeyCJRUKEGOHDYEHK-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.65
Rot. Bonds4

About (1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate

(1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate (PubChem CID 123791072) has the molecular formula C19H21ClN4O4S and a molecular weight of 436.92 g/mol. Its IUPAC name is (1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate
PubChem CID123791072
Molecular FormulaC19H21ClN4O4S
Molecular Weight436.92 g/mol
Exact Mass436.10
IUPAC Name(1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate
SMILESNC(=O)Nc1cc(-c2cccc(Cl)c2)sc1C(=O)OC1CCCCN(C(N)=O)C1
InChIInChI=1S/C19H21ClN4O4S/c20-12-5-3-4-11(8-12)15-9-14(23-18(21)26)16(29-15)17(25)28-13-6-1-2-7-24(10-13)19(22)27/h3-5,8-9,13H,1-2,6-7,10H2,(H2,22,27)(H3,21,23,26)
InChIKeyCJRUKEGOHDYEHK-UHFFFAOYSA-N
XLogP3.65
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1-carbamoylpiperidin-3-yl) 3-(carbamoylamino)-5-(furan-3-yl)thiophene-2-carboxylate
CID 123147845
(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
CID 90793053
(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate
CID 123774290
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(4-chlorophenyl)thiophene-3-carboxylate
CID 91195730
(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate
CID 123219786
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-[3-(piperidine-1-carbonyl)phenyl]thiophene-3-carboxylate
CID 123834232
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate
CID 90818243
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(2-fluorophenyl)thiophene-3-carboxylate
CID 123686220
(1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate
CID 90761027
(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 91251776
3-(carbamoylamino)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 10270770
3-[[6-(3-chlorophenyl)pyrimidin-4-yl]amino]piperidine-1-carboxamide
CID 167891867

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate?
The IUPAC name of (1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate (CID 123791072) is (1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for (1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate?
The canonical SMILES for (1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate is NC(=O)Nc1cc(-c2cccc(Cl)c2)sc1C(=O)OC1CCCCN(C(N)=O)C1.
What is the InChIKey of (1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate?
The InChIKey is CJRUKEGOHDYEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4S/c20-12-5-3-4-11(8-12)15-9-14(23-18(21)26)16(29-15)17(25)28-13-6-1-2-7-24(10-13)19(22)27/h3-5,8-9,13H,1-2,6-7,10H2,(H2,22,27)(H3,21,23,26).
What are the key properties of (1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate?
(1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate has a molecular weight of 436.92 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 123791072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).