benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate

C24H29N3O3S — CID 143593013

IUPACbenzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate
SMILESCNCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(-c2cccc(OC)c2)n1
InChIInChI=1S/C24H29N3O3S/c1-25-14-7-6-13-21(27-24(28)30-16-18-9-4-3-5-10-18)22-17-31-23(26-22)19-11-8-12-20(15-19)29-2/h3-5,8-12,15,17,21,25H,6-7,13-14,16H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyMIJQPSYHRYBGMO-NRFANRHFSA-N
MW439.58 g/mol
LogP5.18
Rot. Bonds11

About benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate

benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate (PubChem CID 143593013) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate
PubChem CID143593013
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Namebenzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate
SMILESCNCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(-c2cccc(OC)c2)n1
InChIInChI=1S/C24H29N3O3S/c1-25-14-7-6-13-21(27-24(28)30-16-18-9-4-3-5-10-18)22-17-31-23(26-22)19-11-8-12-20(15-19)29-2/h3-5,8-12,15,17,21,25H,6-7,13-14,16H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyMIJQPSYHRYBGMO-NRFANRHFSA-N
XLogP5.18
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432825
benzyl N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432826
benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 25217286
benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 25217285
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135082555
methyl 2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 169498475
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate (CID 143593013) is benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate is CNCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(-c2cccc(OC)c2)n1.
What is the InChIKey of benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate?
The InChIKey is MIJQPSYHRYBGMO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-25-14-7-6-13-21(27-24(28)30-16-18-9-4-3-5-10-18)22-17-31-23(26-22)19-11-8-12-20(15-19)29-2/h3-5,8-12,15,17,21,25H,6-7,13-14,16H2,1-2H3,(H,27,28)/t21-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate?
benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate has a molecular weight of 439.58 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate is sourced from PubChem (CID 143593013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).