N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide

C22H30N4O3S2 — CID 55429028

IUPACN-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2ccc(CSc3nc(C)cs3)cc2)CC1
InChIInChI=1S/C22H30N4O3S2/c1-17-15-30-22(24-17)31-16-18-4-6-19(7-5-18)21(28)26-11-9-25(10-12-26)14-20(27)23-8-3-13-29-2/h4-7,15H,3,8-14,16H2,1-2H3,(H,23,27)
InChIKeyMVQYWIDRFCWNSC-UHFFFAOYSA-N
MW462.64 g/mol
LogP2.65
Rot. Bonds10

About N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide

N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide (PubChem CID 55429028) has the molecular formula C22H30N4O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide
PubChem CID55429028
Molecular FormulaC22H30N4O3S2
Molecular Weight462.64 g/mol
Exact Mass462.18
IUPAC NameN-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2ccc(CSc3nc(C)cs3)cc2)CC1
InChIInChI=1S/C22H30N4O3S2/c1-17-15-30-22(24-17)31-16-18-4-6-19(7-5-18)21(28)26-11-9-25(10-12-26)14-20(27)23-8-3-13-29-2/h4-7,15H,3,8-14,16H2,1-2H3,(H,23,27)
InChIKeyMVQYWIDRFCWNSC-UHFFFAOYSA-N
XLogP2.65
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]-N-propylacetamide
CID 134014577
N-[3-(2-methoxyethoxy)propyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55437968
methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 78779871
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 30952784
N-(3-methoxypropyl)-2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]piperazin-1-yl]acetamide
CID 55550560
N-(3-methoxypropyl)-2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetamide
CID 8945118
N-(3-methoxypropyl)-2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 55543914
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 134063523
(3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 56503943
N-(3-methoxypropyl)-2-[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]acetamide
CID 55429139
2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide
CID 55372592
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55960096

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide (CID 55429028) is N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide is COCCCNC(=O)CN1CCN(C(=O)c2ccc(CSc3nc(C)cs3)cc2)CC1.
What is the InChIKey of N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide?
The InChIKey is MVQYWIDRFCWNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S2/c1-17-15-30-22(24-17)31-16-18-4-6-19(7-5-18)21(28)26-11-9-25(10-12-26)14-20(27)23-8-3-13-29-2/h4-7,15H,3,8-14,16H2,1-2H3,(H,23,27).
What are the key properties of N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide?
N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide has a molecular weight of 462.64 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55429028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).