(14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione

C32H39ClN4O4S — CID 133068148

IUPAC(14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
SMILESCc1nc(C)c(C(=O)N2CCCCOc3ccc(Cl)cc3C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N(C)CCCC2)s1
InChIInChI=1S/C32H39ClN4O4S/c1-22-29(42-23(2)34-22)32(40)37-17-9-8-16-35(3)31(39)27(20-24-12-6-5-7-13-24)36(4)30(38)26-21-25(33)14-15-28(26)41-19-11-10-18-37/h5-7,12-15,21,27H,8-11,16-20H2,1-4H3/t27-/m0/s1
InChIKeyPZDRXEBYLRLAJY-MHZLTWQESA-N
MW611.21 g/mol
LogP5.65
Rot. Bonds3

About (14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione

(14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione (PubChem CID 133068148) has the molecular formula C32H39ClN4O4S and a molecular weight of 611.21 g/mol. Its IUPAC name is (14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione.

Molecular Properties

Compound Name(14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
PubChem CID133068148
Molecular FormulaC32H39ClN4O4S
Molecular Weight611.21 g/mol
Exact Mass610.24
IUPAC Name(14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
SMILESCc1nc(C)c(C(=O)N2CCCCOc3ccc(Cl)cc3C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N(C)CCCC2)s1
InChIInChI=1S/C32H39ClN4O4S/c1-22-29(42-23(2)34-22)32(40)37-17-9-8-16-35(3)31(39)27(20-24-12-6-5-7-13-24)36(4)30(38)26-21-25(33)14-15-28(26)41-19-11-10-18-37/h5-7,12-15,21,27H,8-11,16-20H2,1-4H3/t27-/m0/s1
InChIKeyPZDRXEBYLRLAJY-MHZLTWQESA-N
XLogP5.65
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.21
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione with MolForge

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Related Compounds

N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide
CID 133066503
15-chloro-11-methyl-6-(4-methyl-1,3-thiazole-5-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069062
(14S)-19-chloro-7-(3-fluoro-4-methylbenzoyl)-12,14,15-trimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 110074796
(4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 133069796
(14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133066014
(14S)-19-chloro-12,15-dimethyl-14-propan-2-yl-7-(1H-pyrazole-5-carbonyl)-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133065893
14-chloro-10-methyl-5-(2-methylpyrimidine-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064426
(14S)-19-chloro-12,15-dimethyl-7-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133070943
(14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133069284
14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064448
15-chloro-6-[2-[cyclopentyl(methyl)amino]acetyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064607
14-chloro-10-methyl-5-(1H-pyrazole-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064427

Frequently Asked Questions

What is the IUPAC name of (14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
The IUPAC name of (14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione (CID 133068148) is (14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione.
What is the SMILES notation for (14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
The canonical SMILES for (14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione is Cc1nc(C)c(C(=O)N2CCCCOc3ccc(Cl)cc3C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N(C)CCCC2)s1.
What is the InChIKey of (14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
The InChIKey is PZDRXEBYLRLAJY-MHZLTWQESA-N. The full InChI is InChI=1S/C32H39ClN4O4S/c1-22-29(42-23(2)34-22)32(40)37-17-9-8-16-35(3)31(39)27(20-24-12-6-5-7-13-24)36(4)30(38)26-21-25(33)14-15-28(26)41-19-11-10-18-37/h5-7,12-15,21,27H,8-11,16-20H2,1-4H3/t27-/m0/s1.
What are the key properties of (14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
(14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione has a molecular weight of 611.21 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione is sourced from PubChem (CID 133068148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).