5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide

C22H24N4O2S2 — CID 78849648

IUPAC5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)NCC(c2cccs2)N2CCCC2)s1
InChIInChI=1S/C22H24N4O2S2/c27-21(23-15-17(18-9-6-14-29-18)26-12-4-5-13-26)19-10-11-20(30-19)25-22(28)24-16-7-2-1-3-8-16/h1-3,6-11,14,17H,4-5,12-13,15H2,(H,23,27)(H2,24,25,28)
InChIKeyIMBYKYLWRWMKSF-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.02
Rot. Bonds7

About 5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide

5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide (PubChem CID 78849648) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide
PubChem CID78849648
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC Name5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)NCC(c2cccs2)N2CCCC2)s1
InChIInChI=1S/C22H24N4O2S2/c27-21(23-15-17(18-9-6-14-29-18)26-12-4-5-13-26)19-10-11-20(30-19)25-22(28)24-16-7-2-1-3-8-16/h1-3,6-11,14,17H,4-5,12-13,15H2,(H,23,27)(H2,24,25,28)
InChIKeyIMBYKYLWRWMKSF-UHFFFAOYSA-N
XLogP5.02
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
4-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 42917071
2-phenyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 15145540
4,5-dimethyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 46522629
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-chlorobenzamide
CID 17012442
4-(phenylcarbamoylamino)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 55436420
1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 42912300
5-bromo-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]thiophene-2-carboxamide
CID 37099503
4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006512
2-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide;dihydrochloride
CID 119946170
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-phenylurea
CID 7525915

Frequently Asked Questions

What is the IUPAC name of 5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide (CID 78849648) is 5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide is O=C(Nc1ccccc1)Nc1ccc(C(=O)NCC(c2cccs2)N2CCCC2)s1.
What is the InChIKey of 5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide?
The InChIKey is IMBYKYLWRWMKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c27-21(23-15-17(18-9-6-14-29-18)26-12-4-5-13-26)19-10-11-20(30-19)25-22(28)24-16-7-2-1-3-8-16/h1-3,6-11,14,17H,4-5,12-13,15H2,(H,23,27)(H2,24,25,28).
What are the key properties of 5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide?
5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 78849648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).