N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide

C34H42N4O2S2 — CID 138481680

IUPACN-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide
SMILESCCCC(=O)N(CCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(CCC)C(=O)CCC)s4)cc3)cc2)s1
InChIInChI=1S/C34H42N4O2S2/c1-5-9-33(39)37(19-7-3)23-31-35-21-29(41-31)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-36-32(42-30)24-38(20-8-4)34(40)10-6-2/h11-18,21-22H,5-10,19-20,23-24H2,1-4H3
InChIKeyVHXWAVQNXYRATE-UHFFFAOYSA-N
MW602.87 g/mol
LogP8.68
Rot. Bonds15

About N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide

N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide (PubChem CID 138481680) has the molecular formula C34H42N4O2S2 and a molecular weight of 602.87 g/mol. Its IUPAC name is N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide.

Molecular Properties

Compound NameN-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide
PubChem CID138481680
Molecular FormulaC34H42N4O2S2
Molecular Weight602.87 g/mol
Exact Mass602.27
IUPAC NameN-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide
SMILESCCCC(=O)N(CCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(CCC)C(=O)CCC)s4)cc3)cc2)s1
InChIInChI=1S/C34H42N4O2S2/c1-5-9-33(39)37(19-7-3)23-31-35-21-29(41-31)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-36-32(42-30)24-38(20-8-4)34(40)10-6-2/h11-18,21-22H,5-10,19-20,23-24H2,1-4H3
InChIKeyVHXWAVQNXYRATE-UHFFFAOYSA-N
XLogP8.68
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.87
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 53246068
N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 53246190
N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide
CID 53246191
N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 53246192
N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 53246309
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 53246422
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 53246423
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 53246540
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 53246541
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 53246542
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53246654
ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53246655

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide?
The IUPAC name of N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide (CID 138481680) is N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide.
What is the SMILES notation for N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide?
The canonical SMILES for N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide is CCCC(=O)N(CCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(CCC)C(=O)CCC)s4)cc3)cc2)s1.
What is the InChIKey of N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide?
The InChIKey is VHXWAVQNXYRATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O2S2/c1-5-9-33(39)37(19-7-3)23-31-35-21-29(41-31)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-36-32(42-30)24-38(20-8-4)34(40)10-6-2/h11-18,21-22H,5-10,19-20,23-24H2,1-4H3.
What are the key properties of N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide?
N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide has a molecular weight of 602.87 g/mol, XLogP of 8.68, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[4-[2-[[butanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide is sourced from PubChem (CID 138481680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).