N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide

C21H29N5O3S — CID 42876951

IUPACN-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2csc(Nc3cccc(C)c3)n2)CC1
InChIInChI=1S/C21H29N5O3S/c1-16-5-3-6-17(13-16)23-21-24-18(15-30-21)20(28)26-10-8-25(9-11-26)14-19(27)22-7-4-12-29-2/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H,22,27)(H,23,24)
InChIKeySGSXCBRCBOFSKN-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.11
Rot. Bonds9

About N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide

N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide (PubChem CID 42876951) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
PubChem CID42876951
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC NameN-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2csc(Nc3cccc(C)c3)n2)CC1
InChIInChI=1S/C21H29N5O3S/c1-16-5-3-6-17(13-16)23-21-24-18(15-30-21)20(28)26-10-8-25(9-11-26)14-19(27)22-7-4-12-29-2/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H,22,27)(H,23,24)
InChIKeySGSXCBRCBOFSKN-UHFFFAOYSA-N
XLogP2.11
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.11
H-Bond Donors ≤ 52
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-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 46169370
2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55428969
2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 46079084
N-(3-methoxypropyl)-2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 55543914
N-(3-methoxypropyl)-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 3471851
2-[4-[2-(3-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 42876933
2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 46079079
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42876950
N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
CID 42813320
N-(3-methoxypropyl)-2-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 24561151
2-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55466264
N-(3-methoxypropyl)-2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetamide
CID 8945118

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide (CID 42876951) is N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide is COCCCNC(=O)CN1CCN(C(=O)c2csc(Nc3cccc(C)c3)n2)CC1.
What is the InChIKey of N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide?
The InChIKey is SGSXCBRCBOFSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-16-5-3-6-17(13-16)23-21-24-18(15-30-21)20(28)26-10-8-25(9-11-26)14-19(27)22-7-4-12-29-2/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H,22,27)(H,23,24).
What are the key properties of N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide?
N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 431.56 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 42876951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).