5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide

C22H24N4O3S — CID 68714909

IUPAC5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide
SMILESNC(=O)Nc1cc(-c2ccc(CN(CCO)Cc3ccccc3)cc2)sc1C(N)=O
InChIInChI=1S/C22H24N4O3S/c23-21(28)20-18(25-22(24)29)12-19(30-20)17-8-6-16(7-9-17)14-26(10-11-27)13-15-4-2-1-3-5-15/h1-9,12,27H,10-11,13-14H2,(H2,23,28)(H3,24,25,29)
InChIKeyBBNIXSKIRYIDJP-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.00
Rot. Bonds9

About 5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide

5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide (PubChem CID 68714909) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide
PubChem CID68714909
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide
SMILESNC(=O)Nc1cc(-c2ccc(CN(CCO)Cc3ccccc3)cc2)sc1C(N)=O
InChIInChI=1S/C22H24N4O3S/c23-21(28)20-18(25-22(24)29)12-19(30-20)17-8-6-16(7-9-17)14-26(10-11-27)13-15-4-2-1-3-5-15/h1-9,12,27H,10-11,13-14H2,(H2,23,28)(H3,24,25,29)
InChIKeyBBNIXSKIRYIDJP-UHFFFAOYSA-N
XLogP3.00
TPSA121.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(carbamoylamino)-5-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 68713376
2-(carbamoylamino)-5-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thiophene-3-carboxamide
CID 10317409
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
3-(carbamoylamino)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 10270770
4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 62116338
4-[[benzyl(2-hydroxyethyl)amino]methyl]-N-methylbenzamide
CID 111110287
3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 71739691
2-[benzyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 14800643
3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxamide
CID 20775712
methyl (2R)-2-amino-3-[[3-(carbamoylamino)-5-phenylthiophene-2-carbonyl]amino]propanoate
CID 67077797
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[benzyl(2-hydroxyethyl)amino]ethanol
CID 158603014
2-[benzyl-[(4-bromophenyl)methyl]amino]ethanol;hydrochloride
CID 2845478

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide?
The IUPAC name of 5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide (CID 68714909) is 5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide.
What is the SMILES notation for 5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide?
The canonical SMILES for 5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide is NC(=O)Nc1cc(-c2ccc(CN(CCO)Cc3ccccc3)cc2)sc1C(N)=O.
What is the InChIKey of 5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide?
The InChIKey is BBNIXSKIRYIDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c23-21(28)20-18(25-22(24)29)12-19(30-20)17-8-6-16(7-9-17)14-26(10-11-27)13-15-4-2-1-3-5-15/h1-9,12,27H,10-11,13-14H2,(H2,23,28)(H3,24,25,29).
What are the key properties of 5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide?
5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[benzyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(carbamoylamino)thiophene-2-carboxamide is sourced from PubChem (CID 68714909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).