(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C24H42N4O2S — CID 163129471

IUPAC(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC=CCNC1NC2C(C[C@@]3(C)CC[C@H]([C@H](C)C(=O)N4CCN(C)CC4)[C@H](O)[C@H]3[C@H]2C)S1
InChIInChI=1S/C24H42N4O2S/c1-6-9-25-23-26-20-16(3)19-21(29)17(7-8-24(19,4)14-18(20)31-23)15(2)22(30)28-12-10-27(5)11-13-28/h6,15-21,23,25-26,29H,1,7-14H2,2-5H3/t15-,16+,17+,18?,19+,20?,21-,23?,24+/m0/s1
InChIKeyNAUREYJFRACGSO-FXWKBFALSA-N
MW450.69 g/mol
LogP1.96
Rot. Bonds5

About (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 163129471) has the molecular formula C24H42N4O2S and a molecular weight of 450.69 g/mol. Its IUPAC name is (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID163129471
Molecular FormulaC24H42N4O2S
Molecular Weight450.69 g/mol
Exact Mass450.30
IUPAC Name(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC=CCNC1NC2C(C[C@@]3(C)CC[C@H]([C@H](C)C(=O)N4CCN(C)CC4)[C@H](O)[C@H]3[C@H]2C)S1
InChIInChI=1S/C24H42N4O2S/c1-6-9-25-23-26-20-16(3)19-21(29)17(7-8-24(19,4)14-18(20)31-23)15(2)22(30)28-12-10-27(5)11-13-28/h6,15-21,23,25-26,29H,1,7-14H2,2-5H3/t15-,16+,17+,18?,19+,20?,21-,23?,24+/m0/s1
InChIKeyNAUREYJFRACGSO-FXWKBFALSA-N
XLogP1.96
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.69
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 163129471) is (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is C=CCNC1NC2C(C[C@@]3(C)CC[C@H]([C@H](C)C(=O)N4CCN(C)CC4)[C@H](O)[C@H]3[C@H]2C)S1.
What is the InChIKey of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is NAUREYJFRACGSO-FXWKBFALSA-N. The full InChI is InChI=1S/C24H42N4O2S/c1-6-9-25-23-26-20-16(3)19-21(29)17(7-8-24(19,4)14-18(20)31-23)15(2)22(30)28-12-10-27(5)11-13-28/h6,15-21,23,25-26,29H,1,7-14H2,2-5H3/t15-,16+,17+,18?,19+,20?,21-,23?,24+/m0/s1.
What are the key properties of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 450.69 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 163129471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).