benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate

C24H28N4O4S — CID 167839353

IUPACbenzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C24H28N4O4S/c1-16(2)21(27-24(30)32-15-17-6-4-3-5-7-17)22(29)25-18-8-9-19-20(14-18)33-23(26-19)28-10-12-31-13-11-28/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,25,29)(H,27,30)
InChIKeySDYJEDUHNRQIHT-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.02
Rot. Bonds7

About benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate

benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate (PubChem CID 167839353) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate
PubChem CID167839353
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Namebenzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C24H28N4O4S/c1-16(2)21(27-24(30)32-15-17-6-4-3-5-7-17)22(29)25-18-8-9-19-20(14-18)33-23(26-19)28-10-12-31-13-11-28/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,25,29)(H,27,30)
InChIKeySDYJEDUHNRQIHT-UHFFFAOYSA-N
XLogP4.02
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(carbamoylamino)-3-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 34186868
benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
CID 26665599
4-amino-3-methoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 120594765
2-benzyl-4-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide
CID 46437904
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 37040801
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 135706158
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55939827
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 9405180
benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
CID 126005874
(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride
CID 119839224

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate (CID 167839353) is benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is SDYJEDUHNRQIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16(2)21(27-24(30)32-15-17-6-4-3-5-7-17)22(29)25-18-8-9-19-20(14-18)33-23(26-19)28-10-12-31-13-11-28/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,25,29)(H,27,30).
What are the key properties of benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate?
benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 468.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 167839353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).