4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

C29H32N4O3S — CID 87149115

IUPAC4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESCNc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(Cc2ccccc2)s1
InChIInChI=1S/C29H32N4O3S/c1-31-29-32-27(26(37-29)20-21-8-4-2-5-9-21)22-10-14-24(15-11-22)35-18-6-3-7-19-36-25-16-12-23(13-17-25)28(30)33-34/h2,4-5,8-17,34H,3,6-7,18-20H2,1H3,(H2,30,33)(H,31,32)
InChIKeySHLAUJWNQVDNFV-UHFFFAOYSA-N
MW516.67 g/mol
LogP6.17
Rot. Bonds13

About 4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 87149115) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID87149115
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESCNc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(Cc2ccccc2)s1
InChIInChI=1S/C29H32N4O3S/c1-31-29-32-27(26(37-29)20-21-8-4-2-5-9-21)22-10-14-24(15-11-22)35-18-6-3-7-19-36-25-16-12-23(13-17-25)28(30)33-34/h2,4-5,8-17,34H,3,6-7,18-20H2,1H3,(H2,30,33)(H,31,32)
InChIKeySHLAUJWNQVDNFV-UHFFFAOYSA-N
XLogP6.17
TPSA101.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[4-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 73063304
4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 46852307
N'-hydroxy-4-[5-[4-[5-methyl-2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 118249929
4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 91299767
4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 72987146
N'-hydroxy-4-[5-[4-[2-(methylamino)-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 24760567
4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 46852308
4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 75058890
4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 11712743
4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 75058957
N'-hydroxy-4-[5-[4-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 73016993
4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 25183440

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 87149115) is 4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is CNc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(Cc2ccccc2)s1.
What is the InChIKey of 4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is SHLAUJWNQVDNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-31-29-32-27(26(37-29)20-21-8-4-2-5-9-21)22-10-14-24(15-11-22)35-18-6-3-7-19-36-25-16-12-23(13-17-25)28(30)33-34/h2,4-5,8-17,34H,3,6-7,18-20H2,1H3,(H2,30,33)(H,31,32).
What are the key properties of 4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 516.67 g/mol, XLogP of 6.17, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 87149115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).