tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate

C27H38N4O5S — CID 153401131

IUPACtert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCc1cc(-c2nc(NC(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)cs2)ccc1OCC1(C)CCOC1
InChIInChI=1S/C27H38N4O5S/c1-18-13-19(8-9-21(18)35-17-27(5)10-12-34-16-27)23-29-22(15-37-23)30-24(32)28-20-7-6-11-31(14-20)25(33)36-26(2,3)4/h8-9,13,15,20H,6-7,10-12,14,16-17H2,1-5H3,(H2,28,30,32)/t20-,27?/m0/s1
InChIKeyVTOCMIPRAFNJDJ-SVQMELKDSA-N
MW530.69 g/mol
LogP5.44
Rot. Bonds6

About tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 153401131) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
PubChem CID153401131
Molecular FormulaC27H38N4O5S
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC Nametert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCc1cc(-c2nc(NC(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)cs2)ccc1OCC1(C)CCOC1
InChIInChI=1S/C27H38N4O5S/c1-18-13-19(8-9-21(18)35-17-27(5)10-12-34-16-27)23-29-22(15-37-23)30-24(32)28-20-7-6-11-31(14-20)25(33)36-26(2,3)4/h8-9,13,15,20H,6-7,10-12,14,16-17H2,1-5H3,(H2,28,30,32)/t20-,27?/m0/s1
InChIKeyVTOCMIPRAFNJDJ-SVQMELKDSA-N
XLogP5.44
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 167840619
tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
CID 153401139
2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 151723439
tert-butyl (3S)-3-[(2-bromo-1,3-thiazol-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 146365936
2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 153401145
tert-butyl 3-[(4-methyloxan-4-yl)methylamino]piperidine-1-carboxylate
CID 103949364
tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
CID 96549415
tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59110576
methyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoylamino]pyridine-2-carboxylate
CID 139533668
tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate
CID 153401141
tert-butyl 3-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59110535
tert-butyl (3S)-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 168974665

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate (CID 153401131) is tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate is Cc1cc(-c2nc(NC(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)cs2)ccc1OCC1(C)CCOC1.
What is the InChIKey of tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is VTOCMIPRAFNJDJ-SVQMELKDSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-18-13-19(8-9-21(18)35-17-27(5)10-12-34-16-27)23-29-22(15-37-23)30-24(32)28-20-7-6-11-31(14-20)25(33)36-26(2,3)4/h8-9,13,15,20H,6-7,10-12,14,16-17H2,1-5H3,(H2,28,30,32)/t20-,27?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 530.69 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 153401131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).