4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide

C30H34N4O2S2 — CID 66789610

IUPAC4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1ccc(-c2ccc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)s2)cc1
InChIInChI=1S/C30H34N4O2S2/c1-5-18-34(19-6-2)27(35)23-14-12-21(13-15-23)24-16-17-25(38-24)26(22-10-8-7-9-11-22)30(3,4)28(36)32-29-33-31-20-37-29/h7-17,20,26H,5-6,18-19H2,1-4H3,(H,32,33,36)
InChIKeyRZSGXYITAWZMRC-UHFFFAOYSA-N
MW546.76 g/mol
LogP7.33
Rot. Bonds11

About 4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide

4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide (PubChem CID 66789610) has the molecular formula C30H34N4O2S2 and a molecular weight of 546.76 g/mol. Its IUPAC name is 4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide.

Molecular Properties

Compound Name4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide
PubChem CID66789610
Molecular FormulaC30H34N4O2S2
Molecular Weight546.76 g/mol
Exact Mass546.21
IUPAC Name4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1ccc(-c2ccc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)s2)cc1
InChIInChI=1S/C30H34N4O2S2/c1-5-18-34(19-6-2)27(35)23-14-12-21(13-15-23)24-16-17-25(38-24)26(22-10-8-7-9-11-22)30(3,4)28(36)32-29-33-31-20-37-29/h7-17,20,26H,5-6,18-19H2,1-4H3,(H,32,33,36)
InChIKeyRZSGXYITAWZMRC-UHFFFAOYSA-N
XLogP7.33
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide?
The IUPAC name of 4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide (CID 66789610) is 4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide.
What is the SMILES notation for 4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide?
The canonical SMILES for 4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1ccc(-c2ccc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)s2)cc1.
What is the InChIKey of 4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide?
The InChIKey is RZSGXYITAWZMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S2/c1-5-18-34(19-6-2)27(35)23-14-12-21(13-15-23)24-16-17-25(38-24)26(22-10-8-7-9-11-22)30(3,4)28(36)32-29-33-31-20-37-29/h7-17,20,26H,5-6,18-19H2,1-4H3,(H,32,33,36).
What are the key properties of 4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide?
4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide has a molecular weight of 546.76 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide is sourced from PubChem (CID 66789610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).