tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate

C18H24N6O4S2 — CID 87536482

IUPACtert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H24N6O4S2/c1-9-12(10-8-29-14(21-10)23-17(27)28-18(2,3)4)30-15(20-9)22-16(26)24-7-5-6-11(24)13(19)25/h8,11H,5-7H2,1-4H3,(H2,19,25)(H,20,22,26)(H,21,23,27)/t11-/m0/s1
InChIKeySVIRVLWYMDWSIQ-NSHDSACASA-N
MW452.56 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 87536482) has the molecular formula C18H24N6O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID87536482
Molecular FormulaC18H24N6O4S2
Molecular Weight452.56 g/mol
Exact Mass452.13
IUPAC Nametert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H24N6O4S2/c1-9-12(10-8-29-14(21-10)23-17(27)28-18(2,3)4)30-15(20-9)22-16(26)24-7-5-6-11(24)13(19)25/h8,11H,5-7H2,1-4H3,(H2,19,25)(H,20,22,26)(H,21,23,27)/t11-/m0/s1
InChIKeySVIRVLWYMDWSIQ-NSHDSACASA-N
XLogP3.40
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate (CID 87536482) is tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate is Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is SVIRVLWYMDWSIQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H24N6O4S2/c1-9-12(10-8-29-14(21-10)23-17(27)28-18(2,3)4)30-15(20-9)22-16(26)24-7-5-6-11(24)13(19)25/h8,11H,5-7H2,1-4H3,(H2,19,25)(H,20,22,26)(H,21,23,27)/t11-/m0/s1.
What are the key properties of tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 452.56 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 87536482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).