N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide

C19H29N3O2S — CID 51226523

IUPACN-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide
SMILESCC1CCN(C(=O)CN(C)CC(=O)NC(C)(C)C)c2ccccc2S1
InChIInChI=1S/C19H29N3O2S/c1-14-10-11-22(15-8-6-7-9-16(15)25-14)18(24)13-21(5)12-17(23)20-19(2,3)4/h6-9,14H,10-13H2,1-5H3,(H,20,23)
InChIKeyFMBXTSPQOMKIBU-UHFFFAOYSA-N
MW363.53 g/mol
LogP2.75
Rot. Bonds4

About N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide

N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide (PubChem CID 51226523) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide
PubChem CID51226523
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC NameN-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide
SMILESCC1CCN(C(=O)CN(C)CC(=O)NC(C)(C)C)c2ccccc2S1
InChIInChI=1S/C19H29N3O2S/c1-14-10-11-22(15-8-6-7-9-16(15)25-14)18(24)13-21(5)12-17(23)20-19(2,3)4/h6-9,14H,10-13H2,1-5H3,(H,20,23)
InChIKeyFMBXTSPQOMKIBU-UHFFFAOYSA-N
XLogP2.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide (CID 51226523) is N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide is CC1CCN(C(=O)CN(C)CC(=O)NC(C)(C)C)c2ccccc2S1.
What is the InChIKey of N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide?
The InChIKey is FMBXTSPQOMKIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-14-10-11-22(15-8-6-7-9-16(15)25-14)18(24)13-21(5)12-17(23)20-19(2,3)4/h6-9,14H,10-13H2,1-5H3,(H,20,23).
What are the key properties of N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide?
N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide has a molecular weight of 363.53 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide is sourced from PubChem (CID 51226523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).