[3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate

C28H31N5O3S — CID 67406196

IUPAC[3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate
SMILESCC(C)(NC(=O)Oc1cc2c(NC(=O)c3ccc(CNC4CCCC4)cc3)[nH]nc2s1)c1ccccc1
InChIInChI=1S/C28H31N5O3S/c1-28(2,20-8-4-3-5-9-20)31-27(35)36-23-16-22-24(32-33-26(22)37-23)30-25(34)19-14-12-18(13-15-19)17-29-21-10-6-7-11-21/h3-5,8-9,12-16,21,29H,6-7,10-11,17H2,1-2H3,(H,31,35)(H2,30,32,33,34)
InChIKeyDPCJTANQSDOTHK-UHFFFAOYSA-N
MW517.66 g/mol
LogP5.93
Rot. Bonds8

About [3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate

[3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate (PubChem CID 67406196) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is [3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate
PubChem CID67406196
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC Name[3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate
SMILESCC(C)(NC(=O)Oc1cc2c(NC(=O)c3ccc(CNC4CCCC4)cc3)[nH]nc2s1)c1ccccc1
InChIInChI=1S/C28H31N5O3S/c1-28(2,20-8-4-3-5-9-20)31-27(35)36-23-16-22-24(32-33-26(22)37-23)30-25(34)19-14-12-18(13-15-19)17-29-21-10-6-7-11-21/h3-5,8-9,12-16,21,29H,6-7,10-11,17H2,1-2H3,(H,31,35)(H2,30,32,33,34)
InChIKeyDPCJTANQSDOTHK-UHFFFAOYSA-N
XLogP5.93
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate?
The IUPAC name of [3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate (CID 67406196) is [3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate.
What is the SMILES notation for [3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate?
The canonical SMILES for [3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate is CC(C)(NC(=O)Oc1cc2c(NC(=O)c3ccc(CNC4CCCC4)cc3)[nH]nc2s1)c1ccccc1.
What is the InChIKey of [3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate?
The InChIKey is DPCJTANQSDOTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-28(2,20-8-4-3-5-9-20)31-27(35)36-23-16-22-24(32-33-26(22)37-23)30-25(34)19-14-12-18(13-15-19)17-29-21-10-6-7-11-21/h3-5,8-9,12-16,21,29H,6-7,10-11,17H2,1-2H3,(H,31,35)(H2,30,32,33,34).
What are the key properties of [3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate?
[3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate has a molecular weight of 517.66 g/mol, XLogP of 5.93, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate is sourced from PubChem (CID 67406196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).