2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide

C21H29N5O2S — CID 43037866

IUPAC2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
SMILESCC(C(=O)NC1CC1)N1CCN(CC(=O)NCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H29N5O2S/c1-15(21(28)23-16-6-7-16)26-12-10-25(11-13-26)14-19(27)22-9-8-20-24-17-4-2-3-5-18(17)29-20/h2-5,15-16H,6-14H2,1H3,(H,22,27)(H,23,28)
InChIKeyWRTYDUBWNUYZTD-UHFFFAOYSA-N
MW415.56 g/mol
LogP1.24
Rot. Bonds8

About 2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide

2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide (PubChem CID 43037866) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
PubChem CID43037866
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
SMILESCC(C(=O)NC1CC1)N1CCN(CC(=O)NCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H29N5O2S/c1-15(21(28)23-16-6-7-16)26-12-10-25(11-13-26)14-19(27)22-9-8-20-24-17-4-2-3-5-18(17)29-20/h2-5,15-16H,6-14H2,1H3,(H,22,27)(H,23,28)
InChIKeyWRTYDUBWNUYZTD-UHFFFAOYSA-N
XLogP1.24
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 31314077
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18087174
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 86922297
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 78815665
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetamide
CID 78817131
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 51207918
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pentylacetamide
CID 8693755
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-cyclopropylacetamide
CID 34042322
2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 71901166

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide?
The IUPAC name of 2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide (CID 43037866) is 2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for 2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide?
The canonical SMILES for 2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide is CC(C(=O)NC1CC1)N1CCN(CC(=O)NCCc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide?
The InChIKey is WRTYDUBWNUYZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-15(21(28)23-16-6-7-16)26-12-10-25(11-13-26)14-19(27)22-9-8-20-24-17-4-2-3-5-18(17)29-20/h2-5,15-16H,6-14H2,1H3,(H,22,27)(H,23,28).
What are the key properties of 2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide?
2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide has a molecular weight of 415.56 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 43037866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).