tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate

C25H36N4O5 — CID 167525626

IUPACtert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
SMILESCOCc1onc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)nc1
InChIInChI=1S/C25H36N4O5/c1-16-21(19(15-32-5)34-29-16)18-12-13-20(26-14-18)27-23(30)22(17-10-8-6-7-9-11-17)28-24(31)33-25(2,3)4/h12-14,17,22H,6-11,15H2,1-5H3,(H,28,31)(H,26,27,30)/t22-/m0/s1
InChIKeyWXTUMTAERRJNKM-QFIPXVFZSA-N
MW472.59 g/mol
LogP4.99
Rot. Bonds7

About tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate (PubChem CID 167525626) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
PubChem CID167525626
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Nametert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
SMILESCOCc1onc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)nc1
InChIInChI=1S/C25H36N4O5/c1-16-21(19(15-32-5)34-29-16)18-12-13-20(26-14-18)27-23(30)22(17-10-8-6-7-9-11-17)28-24(31)33-25(2,3)4/h12-14,17,22H,6-11,15H2,1-5H3,(H,28,31)(H,26,27,30)/t22-/m0/s1
InChIKeyWXTUMTAERRJNKM-QFIPXVFZSA-N
XLogP4.99
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide
CID 134266364
US20230286943, Example 69
CID 162362435
US20230286943, Example 43
CID 166871519
US20230286943, Example 35
CID 166872053
US20230286943, Example 47
CID 166872059
Cyclohexyl-[4-(5-methoxymethyl-3-(4-fluoro-phenyl)-isoxazol-4-yl)-pyridin-2-yl]-amine
CID 23435659
3-Methylcarbamoylisoxazol-5-ylmethyl 2-[5'-(4-fluorophenyl)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-yl]ethylcarbamate
CID 46200894
3-Carbamoylisoxazol-5-ylmethyl 2-[5'-(4-fluorophenyl)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-yl]ethylcarbamate
CID 46200895
3-(Methylcarbamoyl)isoxazol-5-ylmethyl 7-[5-(4-fluorophenyl)pyridin-2-yl]-7-azaspiro[3.5]non-2-ylcarbamate
CID 46850981
(3-carbamoyl-1,2-oxazol-5-yl)methyl N-[7-[5-(4-fluorophenyl)-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 46853221
(3-carbamoyl-1,2-oxazol-5-yl)methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate
CID 46853375
[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate
CID 46853376

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate (CID 167525626) is tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate is COCc1onc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)nc1.
What is the InChIKey of tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The InChIKey is WXTUMTAERRJNKM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-16-21(19(15-32-5)34-29-16)18-12-13-20(26-14-18)27-23(30)22(17-10-8-6-7-9-11-17)28-24(31)33-25(2,3)4/h12-14,17,22H,6-11,15H2,1-5H3,(H,28,31)(H,26,27,30)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-[5-(methoxymethyl)-3-methyl-1,2-oxazol-4-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 167525626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).