N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide

C31H35N3O5S2 — CID 141483851

IUPACN-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
SMILESCCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4O)sc3c2)c(OC)c1C
InChIInChI=1S/C31H35N3O5S2/c1-6-9-18(2)39-26-15-13-23(29(38-5)19(26)3)30(37)33-21-12-14-24-27(16-21)41-31(34-24)40-17-28(36)32-20(4)22-10-7-8-11-25(22)35/h7-8,10-16,18,20,35H,6,9,17H2,1-5H3,(H,32,36)(H,33,37)/t18?,20-/m0/s1
InChIKeyZMBLDNMCCXVNJH-IJHRGXPZSA-N
MW593.77 g/mol
LogP7.11
Rot. Bonds12

About N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide

N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide (PubChem CID 141483851) has the molecular formula C31H35N3O5S2 and a molecular weight of 593.77 g/mol. Its IUPAC name is N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
PubChem CID141483851
Molecular FormulaC31H35N3O5S2
Molecular Weight593.77 g/mol
Exact Mass593.20
IUPAC NameN-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
SMILESCCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4O)sc3c2)c(OC)c1C
InChIInChI=1S/C31H35N3O5S2/c1-6-9-18(2)39-26-15-13-23(29(38-5)19(26)3)30(37)33-21-12-14-24-27(16-21)41-31(34-24)40-17-28(36)32-20(4)22-10-7-8-11-25(22)35/h7-8,10-16,18,20,35H,6,9,17H2,1-5H3,(H,32,36)(H,33,37)/t18?,20-/m0/s1
InChIKeyZMBLDNMCCXVNJH-IJHRGXPZSA-N
XLogP7.11
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide?
The IUPAC name of N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide (CID 141483851) is N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide.
What is the SMILES notation for N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide?
The canonical SMILES for N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide is CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4O)sc3c2)c(OC)c1C.
What is the InChIKey of N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide?
The InChIKey is ZMBLDNMCCXVNJH-IJHRGXPZSA-N. The full InChI is InChI=1S/C31H35N3O5S2/c1-6-9-18(2)39-26-15-13-23(29(38-5)19(26)3)30(37)33-21-12-14-24-27(16-21)41-31(34-24)40-17-28(36)32-20(4)22-10-7-8-11-25(22)35/h7-8,10-16,18,20,35H,6,9,17H2,1-5H3,(H,32,36)(H,33,37)/t18?,20-/m0/s1.
What are the key properties of N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide?
N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide has a molecular weight of 593.77 g/mol, XLogP of 7.11, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide is sourced from PubChem (CID 141483851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).