3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide

C20H27N5O3S — CID 68810830

IUPAC3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide
SMILESCOCCN1CCN(Cc2ccc(-c3cc(NC(N)=O)c(C(N)=O)s3)cc2)CC1
InChIInChI=1S/C20H27N5O3S/c1-28-11-10-24-6-8-25(9-7-24)13-14-2-4-15(5-3-14)17-12-16(23-20(22)27)18(29-17)19(21)26/h2-5,12H,6-11,13H2,1H3,(H2,21,26)(H3,22,23,27)
InChIKeyCDSAOMDHMMOYIH-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.77
Rot. Bonds8

About 3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide

3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 68810830) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide
PubChem CID68810830
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide
SMILESCOCCN1CCN(Cc2ccc(-c3cc(NC(N)=O)c(C(N)=O)s3)cc2)CC1
InChIInChI=1S/C20H27N5O3S/c1-28-11-10-24-6-8-25(9-7-24)13-14-2-4-15(5-3-14)17-12-16(23-20(22)27)18(29-17)19(21)26/h2-5,12H,6-11,13H2,1H3,(H2,21,26)(H3,22,23,27)
InChIKeyCDSAOMDHMMOYIH-UHFFFAOYSA-N
XLogP1.77
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide (CID 68810830) is 3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide is COCCN1CCN(Cc2ccc(-c3cc(NC(N)=O)c(C(N)=O)s3)cc2)CC1.
What is the InChIKey of 3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide?
The InChIKey is CDSAOMDHMMOYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-28-11-10-24-6-8-25(9-7-24)13-14-2-4-15(5-3-14)17-12-16(23-20(22)27)18(29-17)19(21)26/h2-5,12H,6-11,13H2,1H3,(H2,21,26)(H3,22,23,27).
What are the key properties of 3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide?
3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-5-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 68810830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).