N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide

C25H35N5O3S — CID 59421411

IUPACN-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide
SMILESCCCc1ccc(OC)c(-c2csc(NC(=O)N3CCCN(C(=O)CN4CCCC4)CC3)n2)c1
InChIInChI=1S/C25H35N5O3S/c1-3-7-19-8-9-22(33-2)20(16-19)21-18-34-24(26-21)27-25(32)30-13-6-12-29(14-15-30)23(31)17-28-10-4-5-11-28/h8-9,16,18H,3-7,10-15,17H2,1-2H3,(H,26,27,32)
InChIKeyCYMJRBMPNQUYSD-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.93
Rot. Bonds7

About N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide

N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide (PubChem CID 59421411) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide
PubChem CID59421411
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC NameN-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide
SMILESCCCc1ccc(OC)c(-c2csc(NC(=O)N3CCCN(C(=O)CN4CCCC4)CC3)n2)c1
InChIInChI=1S/C25H35N5O3S/c1-3-7-19-8-9-22(33-2)20(16-19)21-18-34-24(26-21)27-25(32)30-13-6-12-29(14-15-30)23(31)17-28-10-4-5-11-28/h8-9,16,18H,3-7,10-15,17H2,1-2H3,(H,26,27,32)
InChIKeyCYMJRBMPNQUYSD-UHFFFAOYSA-N
XLogP3.93
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 59421414
N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboxamide;N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-piperidin-1-ylethyl)piperazine-1-carboxamide;N-[4-(5-cyclopentyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboxamide;N-[5-(2-methoxy-5-propoxyphenyl)-3H-pyrrol-2-yl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboxamide;N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]-4-(2-piperidin-1-ylethyl)piperazine-1-carboxamide;bis(N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboxamide)
CID 159584101
(3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 87679769
N-[4-(5-butyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(oxan-4-yl)piperazine-1-carboxamide
CID 23653765
N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-hydroxypropyl)benzamide
CID 141106168
1-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 4009901
N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide
CID 87282880
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 4263247
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 861937
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55660730
N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide
CID 87282213
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 46409422

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide (CID 59421411) is N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide is CCCc1ccc(OC)c(-c2csc(NC(=O)N3CCCN(C(=O)CN4CCCC4)CC3)n2)c1.
What is the InChIKey of N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide?
The InChIKey is CYMJRBMPNQUYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-3-7-19-8-9-22(33-2)20(16-19)21-18-34-24(26-21)27-25(32)30-13-6-12-29(14-15-30)23(31)17-28-10-4-5-11-28/h8-9,16,18H,3-7,10-15,17H2,1-2H3,(H,26,27,32).
What are the key properties of N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide?
N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 59421411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).