N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide

C28H36N4O5S — CID 23911294

IUPACN-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(CC2CCCO2)C2CC(C(=O)N3CCCNCC3)N(C(=O)c3cccs3)C2)cc1
InChIInChI=1S/C28H36N4O5S/c1-36-22-9-7-20(8-10-22)26(33)31(19-23-5-2-15-37-23)21-17-24(27(34)30-13-4-11-29-12-14-30)32(18-21)28(35)25-6-3-16-38-25/h3,6-10,16,21,23-24,29H,2,4-5,11-15,17-19H2,1H3
InChIKeyIHHVLOKJDKQEPZ-UHFFFAOYSA-N
MW540.69 g/mol
LogP2.48
Rot. Bonds7

About N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide

N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 23911294) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
PubChem CID23911294
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC NameN-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(CC2CCCO2)C2CC(C(=O)N3CCCNCC3)N(C(=O)c3cccs3)C2)cc1
InChIInChI=1S/C28H36N4O5S/c1-36-22-9-7-20(8-10-22)26(33)31(19-23-5-2-15-37-23)21-17-24(27(34)30-13-4-11-29-12-14-30)32(18-21)28(35)25-6-3-16-38-25/h3,6-10,16,21,23-24,29H,2,4-5,11-15,17-19H2,1H3
InChIKeyIHHVLOKJDKQEPZ-UHFFFAOYSA-N
XLogP2.48
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (CID 23911294) is N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(C(=O)N(CC2CCCO2)C2CC(C(=O)N3CCCNCC3)N(C(=O)c3cccs3)C2)cc1.
What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is IHHVLOKJDKQEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-36-22-9-7-20(8-10-22)26(33)31(19-23-5-2-15-37-23)21-17-24(27(34)30-13-4-11-29-12-14-30)32(18-21)28(35)25-6-3-16-38-25/h3,6-10,16,21,23-24,29H,2,4-5,11-15,17-19H2,1H3.
What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?
N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 540.69 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 23911294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).