N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide

C37H34BrN3O4S — CID 176788478

IUPACN-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
SMILESCc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)NCc6cnc(Br)s6)cc5)cc4)cc3)CC2)cc1
InChIInChI=1S/C37H34BrN3O4S/c1-25-2-6-30(7-3-25)36(43)41-20-18-33(19-21-41)45-32-14-4-26(5-15-32)24-44-31-16-12-28(13-17-31)27-8-10-29(11-9-27)35(42)39-22-34-23-40-37(38)46-34/h2-17,23,33H,18-22,24H2,1H3,(H,39,42)
InChIKeyMDPZJDPKXYLKLR-UHFFFAOYSA-N
MW696.67 g/mol
LogP8.07
Rot. Bonds10

About N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide

N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide (PubChem CID 176788478) has the molecular formula C37H34BrN3O4S and a molecular weight of 696.67 g/mol. Its IUPAC name is N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
PubChem CID176788478
Molecular FormulaC37H34BrN3O4S
Molecular Weight696.67 g/mol
Exact Mass695.15
IUPAC NameN-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
SMILESCc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)NCc6cnc(Br)s6)cc5)cc4)cc3)CC2)cc1
InChIInChI=1S/C37H34BrN3O4S/c1-25-2-6-30(7-3-25)36(43)41-20-18-33(19-21-41)45-32-14-4-26(5-15-32)24-44-31-16-12-28(13-17-31)27-8-10-29(11-9-27)35(42)39-22-34-23-40-37(38)46-34/h2-17,23,33H,18-22,24H2,1H3,(H,39,42)
InChIKeyMDPZJDPKXYLKLR-UHFFFAOYSA-N
XLogP8.07
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.67
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176753487
tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 177072963
methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate
CID 176788550
2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid
CID 176753483
N-[5-(dipropylamino)-3-pyridinyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788547
4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-N-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]benzamide
CID 176788497
N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788490
4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-N-[4-methyl-3-(4-phenylpiperidin-1-yl)phenyl]benzamide
CID 176788545
N-[4-methoxy-3-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788501
N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788593
N-[(4-methylphenyl)methyl]-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044864
[4-(4-methoxybenzoyl)piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]phenyl]methanone
CID 87055955

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?
The IUPAC name of N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide (CID 176788478) is N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide.
What is the SMILES notation for N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?
The canonical SMILES for N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide is Cc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)NCc6cnc(Br)s6)cc5)cc4)cc3)CC2)cc1.
What is the InChIKey of N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?
The InChIKey is MDPZJDPKXYLKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34BrN3O4S/c1-25-2-6-30(7-3-25)36(43)41-20-18-33(19-21-41)45-32-14-4-26(5-15-32)24-44-31-16-12-28(13-17-31)27-8-10-29(11-9-27)35(42)39-22-34-23-40-37(38)46-34/h2-17,23,33H,18-22,24H2,1H3,(H,39,42).
What are the key properties of N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?
N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide has a molecular weight of 696.67 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide is sourced from PubChem (CID 176788478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).