N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C30H29N3O4S — CID 3215861

IUPACN-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N(c1cccc2ccccc12)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1
InChIInChI=1S/C30H29N3O4S/c34-27(20-32-29(35)26-16-8-18-38-26)33(25-15-6-12-21-9-4-5-14-24(21)25)28(22-10-2-1-3-11-22)30(36)31-19-23-13-7-17-37-23/h1-6,8-12,14-16,18,23,28H,7,13,17,19-20H2,(H,31,36)(H,32,35)
InChIKeyQHGVCWIDQBKASD-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.70
Rot. Bonds9

About N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215861) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215861
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC NameN-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N(c1cccc2ccccc12)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1
InChIInChI=1S/C30H29N3O4S/c34-27(20-32-29(35)26-16-8-18-38-26)33(25-15-6-12-21-9-4-5-14-24(21)25)28(22-10-2-1-3-11-22)30(36)31-19-23-13-7-17-37-23/h1-6,8-12,14-16,18,23,28H,7,13,17,19-20H2,(H,31,36)(H,32,35)
InChIKeyQHGVCWIDQBKASD-UHFFFAOYSA-N
XLogP4.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 3215861) is N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is O=C(NCC(=O)N(c1cccc2ccccc12)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1.
What is the InChIKey of N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is QHGVCWIDQBKASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c34-27(20-32-29(35)26-16-8-18-38-26)33(25-15-6-12-21-9-4-5-14-24(21)25)28(22-10-2-1-3-11-22)30(36)31-19-23-13-7-17-37-23/h1-6,8-12,14-16,18,23,28H,7,13,17,19-20H2,(H,31,36)(H,32,35).
What are the key properties of N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[naphthalen-1-yl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).