N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide

C31H36N4O2S2 — CID 4582028

IUPACN,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide
SMILESCCC(C)c1ccc(-c2csc(NC(=O)CCCC(=O)Nc3nc(-c4ccc(C(C)CC)cc4)cs3)n2)cc1
InChIInChI=1S/C31H36N4O2S2/c1-5-20(3)22-10-14-24(15-11-22)26-18-38-30(32-26)34-28(36)8-7-9-29(37)35-31-33-27(19-39-31)25-16-12-23(13-17-25)21(4)6-2/h10-21H,5-9H2,1-4H3,(H,32,34,36)(H,33,35,37)
InChIKeyUMQDIPOAWQWTIP-UHFFFAOYSA-N
MW560.79 g/mol
LogP8.71
Rot. Bonds12

About N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide

N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide (PubChem CID 4582028) has the molecular formula C31H36N4O2S2 and a molecular weight of 560.79 g/mol. Its IUPAC name is N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide
PubChem CID4582028
Molecular FormulaC31H36N4O2S2
Molecular Weight560.79 g/mol
Exact Mass560.23
IUPAC NameN,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide
SMILESCCC(C)c1ccc(-c2csc(NC(=O)CCCC(=O)Nc3nc(-c4ccc(C(C)CC)cc4)cs3)n2)cc1
InChIInChI=1S/C31H36N4O2S2/c1-5-20(3)22-10-14-24(15-11-22)26-18-38-30(32-26)34-28(36)8-7-9-29(37)35-31-33-27(19-39-31)25-16-12-23(13-17-25)21(4)6-2/h10-21H,5-9H2,1-4H3,(H,32,34,36)(H,33,35,37)
InChIKeyUMQDIPOAWQWTIP-UHFFFAOYSA-N
XLogP8.71
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.79
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate
CID 6974874
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide
CID 4129995
N-[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 898173
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 3649680
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 3681052
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 4128093
(E)-N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6369891
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]hexadecanamide
CID 4161318
N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
CID 3376652
N-[4-[4-[(2R)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 6552731
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 5059460
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]decanamide
CID 4302943

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide?
The IUPAC name of N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide (CID 4582028) is N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide.
What is the SMILES notation for N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide?
The canonical SMILES for N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide is CCC(C)c1ccc(-c2csc(NC(=O)CCCC(=O)Nc3nc(-c4ccc(C(C)CC)cc4)cs3)n2)cc1.
What is the InChIKey of N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide?
The InChIKey is UMQDIPOAWQWTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2S2/c1-5-20(3)22-10-14-24(15-11-22)26-18-38-30(32-26)34-28(36)8-7-9-29(37)35-31-33-27(19-39-31)25-16-12-23(13-17-25)21(4)6-2/h10-21H,5-9H2,1-4H3,(H,32,34,36)(H,33,35,37).
What are the key properties of N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide?
N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide has a molecular weight of 560.79 g/mol, XLogP of 8.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide is sourced from PubChem (CID 4582028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).