N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide

C21H27ClN4O3S — CID 4609586

IUPACN-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1nc(CC(=O)NC(C)CC)cs1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN4O3S/c1-4-10-26(20(29)15-6-8-16(22)9-7-15)12-19(28)25-21-24-17(13-30-21)11-18(27)23-14(3)5-2/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,23,27)(H,24,25,28)
InChIKeySONLZVMTXKPIGE-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.74
Rot. Bonds10

About N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide

N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide (PubChem CID 4609586) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide
PubChem CID4609586
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC NameN-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1nc(CC(=O)NC(C)CC)cs1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN4O3S/c1-4-10-26(20(29)15-6-8-16(22)9-7-15)12-19(28)25-21-24-17(13-30-21)11-18(27)23-14(3)5-2/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,23,27)(H,24,25,28)
InChIKeySONLZVMTXKPIGE-UHFFFAOYSA-N
XLogP3.74
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propylbenzamide
CID 1030181
N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propylbenzamide
CID 4609583
4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propylbenzamide
CID 3463098
4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propylbenzamide
CID 1030180
4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propylbenzamide
CID 3463096
2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 5218584
N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide
CID 3699857
3,4-dichloro-N-[2-[[4-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42779099
4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
CID 4140064
N-[2-[[4-[2-(dipropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 4142910
2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 42776336
4-chloro-N-(2-methylpropyl)-N-[2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 1029493

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide?
The IUPAC name of N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide (CID 4609586) is N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide.
What is the SMILES notation for N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide?
The canonical SMILES for N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide is CCCN(CC(=O)Nc1nc(CC(=O)NC(C)CC)cs1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide?
The InChIKey is SONLZVMTXKPIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c1-4-10-26(20(29)15-6-8-16(22)9-7-15)12-19(28)25-21-24-17(13-30-21)11-18(27)23-14(3)5-2/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide?
N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide has a molecular weight of 450.99 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide is sourced from PubChem (CID 4609586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).