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

C19H21FN4O4S — CID 90793053

IUPAC(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
SMILESNC(=O)Nc1sc(-c2cccc(F)c2)cc1C(=O)OC1CCCCN(C(N)=O)C1
InChIInChI=1S/C19H21FN4O4S/c20-12-5-3-4-11(8-12)15-9-14(16(29-15)23-18(21)26)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)
InChIKeyBSNZAZBZDQJDNW-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.13
Rot. Bonds4

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

(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate (PubChem CID 90793053) has the molecular formula C19H21FN4O4S and a molecular weight of 420.47 g/mol. Its IUPAC name is (1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Name(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
PubChem CID90793053
Molecular FormulaC19H21FN4O4S
Molecular Weight420.47 g/mol
Exact Mass420.13
IUPAC Name(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
SMILESNC(=O)Nc1sc(-c2cccc(F)c2)cc1C(=O)OC1CCCCN(C(N)=O)C1
InChIInChI=1S/C19H21FN4O4S/c20-12-5-3-4-11(8-12)15-9-14(16(29-15)23-18(21)26)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)
InChIKeyBSNZAZBZDQJDNW-UHFFFAOYSA-N
XLogP3.13
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-[3-(piperidine-1-carbonyl)phenyl]thiophene-3-carboxylate
CID 123834232
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(4-chlorophenyl)thiophene-3-carboxylate
CID 91195730
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(2-fluorophenyl)thiophene-3-carboxylate
CID 123686220
(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 91251776
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate
CID 90818243
(1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate
CID 123791072
(1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 91578645
(1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate
CID 91429533
(1-carbamoylpiperidin-3-yl) 3-(carbamoylamino)-5-(furan-3-yl)thiophene-2-carboxylate
CID 123147845
[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride
CID 68960850
[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea
CID 52946129
cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate
CID 67415740

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of (1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate (CID 90793053) is (1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for (1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for (1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate is NC(=O)Nc1sc(-c2cccc(F)c2)cc1C(=O)OC1CCCCN(C(N)=O)C1.
What is the InChIKey of (1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is BSNZAZBZDQJDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O4S/c20-12-5-3-4-11(8-12)15-9-14(16(29-15)23-18(21)26)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) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate?
(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.13, 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) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 90793053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).